17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine

C27H35N3 — CID 123895472

IUPAC17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCNC1CCC2(C)C(=CCC3C2CCC2(C)C(n4cnc5ccccc54)=CCC32)C1
InChIInChI=1S/C27H35N3/c1-26-14-12-19(28-3)16-18(26)8-9-20-21-10-11-25(27(21,2)15-13-22(20)26)30-17-29-23-6-4-5-7-24(23)30/h4-8,11,17,19-22,28H,9-10,12-16H2,1-3H3
InChIKeyDOBFGSYWSONIKC-UHFFFAOYSA-N
MW401.60 g/mol
LogP6.04
Rot. Bonds2

About 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine

17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 123895472) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID123895472
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCNC1CCC2(C)C(=CCC3C2CCC2(C)C(n4cnc5ccccc54)=CCC32)C1
InChIInChI=1S/C27H35N3/c1-26-14-12-19(28-3)16-18(26)8-9-20-21-10-11-25(27(21,2)15-13-22(20)26)30-17-29-23-6-4-5-7-24(23)30/h4-8,11,17,19-22,28H,9-10,12-16H2,1-3H3
InChIKeyDOBFGSYWSONIKC-UHFFFAOYSA-N
XLogP6.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 129049271
(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 90460921
N-[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2H-pyrazine-1-carboxamide
CID 172549368
[(3S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 147112778
[(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142285194
1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 58266251
(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159100241
(3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71734755
2-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]acetic acid
CID 71733624
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 71733625
1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide
CID 165105675

Frequently Asked Questions

What is the IUPAC name of 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 123895472) is 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine is CNC1CCC2(C)C(=CCC3C2CCC2(C)C(n4cnc5ccccc54)=CCC32)C1.
What is the InChIKey of 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is DOBFGSYWSONIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3/c1-26-14-12-19(28-3)16-18(26)8-9-20-21-10-11-25(27(21,2)15-13-22(20)26)30-17-29-23-6-4-5-7-24(23)30/h4-8,11,17,19-22,28H,9-10,12-16H2,1-3H3.
What are the key properties of 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 401.60 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 123895472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).