2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile

C25H36N4O — CID 145065287

About 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile

2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile (PubChem CID 145065287) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile
• PubChem CID: 145065287
• Molecular Formula: C25H36N4O
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.29
• IUPAC Name: 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile
• SMILES: CC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4ncc(C#N)n4)CCC32)C1
• InChI: InChI=1S/C25H36N4O/c1-16-8-10-24(2)17(12-16)4-5-19-20-6-7-22(25(20,3)11-9-21(19)24)23(30)15-29-27-14-18(13-26)28-29/h14,16-17,19-22H,4-12,15H2,1-3H3
• InChIKey: OPZUHRKAMAKSOT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 71.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile?

The IUPAC name of 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile (CID 145065287) is 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile.

What is the SMILES notation for 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile?

The canonical SMILES for 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile is CC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4ncc(C#N)n4)CCC32)C1.

What is the InChIKey of 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile?

The InChIKey is OPZUHRKAMAKSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-16-8-10-24(2)17(12-16)4-5-19-20-6-7-22(25(20,3)11-9-21(19)24)23(30)15-29-27-14-18(13-26)28-29/h14,16-17,19-22H,4-12,15H2,1-3H3.

What are the key properties of 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile?

2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile has a molecular weight of 408.59 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile is sourced from PubChem (CID 145065287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).