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(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carbohydrazide
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ChemBase ID:
172451
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Molecular Formular:
C16H18N4O
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Molecular Mass:
282.34032
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Monoisotopic Mass:
282.14806122
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SMILES and InChIs
SMILES:
c1cc2[nH]cc3C[C@@H]4C(=C[C@H](CN4C)C(=O)NN)c(c1)c23
Canonical SMILES:
NNC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3
InChI:
InChI=1S/C16H18N4O/c1-20-8-10(16(21)19-17)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)20/h2-5,7,10,14,18H,6,8,17H2,1H3,(H,19,21)/t10-,14-/m1/s1
InChIKey:
UUYMPWWTAQZUQB-QMTHXVAHSA-N
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Cite this record
CBID:172451 http://www.chembase.cn/molecule-172451.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carbohydrazide
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IUPAC Traditional name
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(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carbohydrazide
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Synonyms
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(8β)-9,10-Didehydro-6-methyl-ergoline-8-carboxylic Acid
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D-9,10-Didehydro-6-methyl-ergoline-8β-carboxylic Acid Hydrazide
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Lysergic Acid Hydrazide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.970988
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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-1.6753476
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LogD (pH = 7.4)
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0.09311021
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Log P
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0.8240712
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Molar Refractivity
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83.9282 cm3
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Polarizability
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32.738575 Å3
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Polar Surface Area
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74.15 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent