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

C31H37N5O — CID 172549368

About 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

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 (PubChem CID 172549368) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172549368
• Molecular Formula: C31H37N5O
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.30
• IUPAC Name: 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
• SMILES: C[C@]12CC[C@H](NC(=O)N3C=CN=CC3)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
• InChI: InChI=1S/C31H37N5O/c1-30-13-11-22(34-29(37)35-17-15-32-16-18-35)19-21(30)7-8-23-24-9-10-28(31(24,2)14-12-25(23)30)36-20-33-26-5-3-4-6-27(26)36/h3-7,10,15-17,20,22-25H,8-9,11-14,18-19H2,1-2H3,(H,34,37)/t22-,23?,24?,25?,30-,31-/m0/s1
• InChIKey: ITAJIHZOLSGWOM-MLFHCEEJSA-N
• XLogP: 6.39
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@]12CC[C@H](NC(=O)N3C=CN=CC3)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.

What is the InChIKey of 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?

The InChIKey is ITAJIHZOLSGWOM-MLFHCEEJSA-N. The full InChI is InChI=1S/C31H37N5O/c1-30-13-11-22(34-29(37)35-17-15-32-16-18-35)19-21(30)7-8-23-24-9-10-28(31(24,2)14-12-25(23)30)36-20-33-26-5-3-4-6-27(26)36/h3-7,10,15-17,20,22-25H,8-9,11-14,18-19H2,1-2H3,(H,34,37)/t22-,23?,24?,25?,30-,31-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 495.67 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 172549368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).