2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one

C29H40N2O3 — CID 167509938

About 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one

2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one (PubChem CID 167509938) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one
• PubChem CID: 167509938
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one
• SMILES: CC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1nc2cnccc2c(=O)o1
• InChI: InChI=1S/C29H40N2O3/c1-28-13-4-3-6-19(28)16-24(32)26-21-10-9-18(29(21,2)14-11-22(26)28)7-5-8-25-31-23-17-30-15-12-20(23)27(33)34-25/h12,15,17-19,21-22,24,26,32H,3-11,13-14,16H2,1-2H3
• InChIKey: NEHUQKGRGAWUDO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one?

The IUPAC name of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one (CID 167509938) is 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one.

What is the SMILES notation for 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one?

The canonical SMILES for 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one is CC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1nc2cnccc2c(=O)o1.

What is the InChIKey of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one?

The InChIKey is NEHUQKGRGAWUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-28-13-4-3-6-19(28)16-24(32)26-21-10-9-18(29(21,2)14-11-22(26)28)7-5-8-25-31-23-17-30-15-12-20(23)27(33)34-25/h12,15,17-19,21-22,24,26,32H,3-11,13-14,16H2,1-2H3.

What are the key properties of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one?

2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one has a molecular weight of 464.65 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one is sourced from PubChem (CID 167509938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).