2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C30H47N3O3 — CID 138661381

About 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 138661381) has the molecular formula C30H47N3O3 and a molecular weight of 497.72 g/mol. Its IUPAC name is 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 138661381
• Molecular Formula: C30H47N3O3
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.36
• IUPAC Name: 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4cccc(OC)c4N)C3(C)CCC12
• InChI: InChI=1S/C30H47N3O3/c1-19-12-15-30(18-35-3)20(16-19)8-9-21-22-10-11-24(29(22,2)14-13-23(21)30)26(34)17-33(32)25-6-5-7-27(36-4)28(25)31/h5-7,19-24H,8-18,31-32H2,1-4H3
• InChIKey: YENIHCURFPKEKH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 90.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 138661381) is 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4cccc(OC)c4N)C3(C)CCC12.

What is the InChIKey of 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is YENIHCURFPKEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O3/c1-19-12-15-30(18-35-3)20(16-19)8-9-21-22-10-11-24(29(22,2)14-13-23(21)30)26(34)17-33(32)25-6-5-7-27(36-4)28(25)31/h5-7,19-24H,8-18,31-32H2,1-4H3.

What are the key properties of 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 497.72 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 138661381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).