4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide

C31H36N4O — CID 168973545

IUPAC4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
SMILESCc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(C#N)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIInChI=1S/C31H36N4O/c1-20-18-35(19-33-20)28-11-10-26-25-9-8-23-16-24(34-29(36)22-6-4-21(17-32)5-7-22)12-14-30(23,2)27(25)13-15-31(26,28)3/h4-8,11,18-19,24-27H,9-10,12-16H2,1-3H3,(H,34,36)/t24-,25?,26?,27?,30-,31-/m0/s1
InChIKeyVNQIUVGOHGYPSK-QDQNTVTGSA-N
MW480.66 g/mol
LogP6.28
Rot. Bonds3

About 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide

4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide (PubChem CID 168973545) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
PubChem CID168973545
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
SMILESCc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(C#N)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIInChI=1S/C31H36N4O/c1-20-18-35(19-33-20)28-11-10-26-25-9-8-23-16-24(34-29(36)22-6-4-21(17-32)5-7-22)12-14-30(23,2)27(25)13-15-31(26,28)3/h4-8,11,18-19,24-27H,9-10,12-16H2,1-3H3,(H,34,36)/t24-,25?,26?,27?,30-,31-/m0/s1
InChIKeyVNQIUVGOHGYPSK-QDQNTVTGSA-N
XLogP6.28
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
The IUPAC name of 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide (CID 168973545) is 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide is Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(C#N)cc6)CC[C@]5(C)C4CC[C@]23C)cn1.
What is the InChIKey of 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
The InChIKey is VNQIUVGOHGYPSK-QDQNTVTGSA-N. The full InChI is InChI=1S/C31H36N4O/c1-20-18-35(19-33-20)28-11-10-26-25-9-8-23-16-24(34-29(36)22-6-4-21(17-32)5-7-22)12-14-30(23,2)27(25)13-15-31(26,28)3/h4-8,11,18-19,24-27H,9-10,12-16H2,1-3H3,(H,34,36)/t24-,25?,26?,27?,30-,31-/m0/s1.
What are the key properties of 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide has a molecular weight of 480.66 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide is sourced from PubChem (CID 168973545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).