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N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine
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ChemBase ID:
132090
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Molecular Formular:
C20H22N4O
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Molecular Mass:
334.41488
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Monoisotopic Mass:
334.17936134
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SMILES and InChIs
SMILES:
Cc1cnc(c2c1[nH]c1c2c2ccc(cc2cc1)OC)NCCCN
Canonical SMILES:
NCCCNc1ncc(c2c1c1c([nH]2)ccc2c1ccc(c2)OC)C
InChI:
InChI=1S/C20H22N4O/c1-12-11-23-20(22-9-3-8-21)18-17-15-6-5-14(25-2)10-13(15)4-7-16(17)24-19(12)18/h4-7,10-11,24H,3,8-9,21H2,1-2H3,(H,22,23)
InChIKey:
ZRXYNJUDISKEAO-UHFFFAOYSA-N
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Cite this record
CBID:132090 http://www.chembase.cn/molecule-132090.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine
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IUPAC Traditional name
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N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine
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Synonyms
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3-Methoxy-7H-8-methyl-11-([3-aminopropyl]amino)benzo[e]pyrido[4,3-b]indole
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BePl
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.879282
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-1.9525757
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LogD (pH = 7.4)
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-1.2373822
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Log P
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2.5486517
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Molar Refractivity
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102.5924 cm3
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Polarizability
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42.299072 Å3
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Polar Surface Area
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75.96 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
B7417
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Biochem/physiol Actions Selectively intercalates into triple-helical DNA. |
PATENTS
PATENTS
PubChem Patent
Google Patent