(NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine

C27H35N3O2 — CID 174196314

About (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine

(NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine (PubChem CID 174196314) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
• PubChem CID: 174196314
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
• SMILES: COc1ccnc(NCCCC2C/C(=N\O)[C@@]3(C)CCC4c5ccccc5CCC4C23)c1
• InChI: InChI=1S/C27H35N3O2/c1-27-13-11-22-21-8-4-3-6-18(21)9-10-23(22)26(27)19(16-24(27)30-31)7-5-14-28-25-17-20(32-2)12-15-29-25/h3-4,6,8,12,15,17,19,22-23,26,31H,5,7,9-11,13-14,16H2,1-2H3,(H,28,29)/b30-24+/t19?,22?,23?,26?,27-/m1/s1
• InChIKey: MUODGILLGHNGSH-ASJFVAIZSA-N
• XLogP: 5.89
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

The IUPAC name of (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine (CID 174196314) is (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine is COc1ccnc(NCCCC2C/C(=N\O)[C@@]3(C)CCC4c5ccccc5CCC4C23)c1.

What is the InChIKey of (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

The InChIKey is MUODGILLGHNGSH-ASJFVAIZSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-27-13-11-22-21-8-4-3-6-18(21)9-10-23(22)26(27)19(16-24(27)30-31)7-5-14-28-25-17-20(32-2)12-15-29-25/h3-4,6,8,12,15,17,19,22-23,26,31H,5,7,9-11,13-14,16H2,1-2H3,(H,28,29)/b30-24+/t19?,22?,23?,26?,27-/m1/s1.

What are the key properties of (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

(NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine has a molecular weight of 433.60 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(13S,15R)-15-[3-[(4-methoxy-2-pyridinyl)amino]propyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine is sourced from PubChem (CID 174196314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).