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N-(3-methoxyphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
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ChemBase ID:
195567
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Molecular Formular:
C24H25N3O2
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Molecular Mass:
387.4742
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Monoisotopic Mass:
387.19467706
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SMILES and InChIs
SMILES:
C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)NC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
InChI:
InChI=1S/C24H25N3O2/c1-22(2)23(3)12-13-24(22,21(28)25-15-8-7-9-16(14-15)29-4)20-19(23)26-17-10-5-6-11-18(17)27-20/h5-11,14H,12-13H2,1-4H3,(H,25,28)
InChIKey:
QBTSPCMQWRGXCW-UHFFFAOYSA-N
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Cite this record
CBID:195567 http://www.chembase.cn/molecule-195567.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3-methoxyphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
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IUPAC Traditional name
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N-(3-methoxyphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.206886
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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4.844253
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LogD (pH = 7.4)
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4.8442597
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Log P
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4.8442607
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Molar Refractivity
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111.3142 cm3
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Polarizability
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44.494236 Å3
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Polar Surface Area
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64.11 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent