N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide

C27H35N3O4 — CID 177015250

About N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide

N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide (PubChem CID 177015250) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide
• PubChem CID: 177015250
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide
• SMILES: COc1ccc(C(=O)NCCCC2Cc3cc(O)ccc3C3CCC4(C)C(O)CCC4C23)nn1
• InChI: InChI=1S/C27H35N3O4/c1-27-12-11-20-19-6-5-18(31)15-17(19)14-16(25(20)21(27)7-9-23(27)32)4-3-13-28-26(33)22-8-10-24(34-2)30-29-22/h5-6,8,10,15-16,20-21,23,25,31-32H,3-4,7,9,11-14H2,1-2H3,(H,28,33)
• InChIKey: JGOVVMQXOVEXBU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide?

The IUPAC name of N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide (CID 177015250) is N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide.

What is the SMILES notation for N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide?

The canonical SMILES for N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide is COc1ccc(C(=O)NCCCC2Cc3cc(O)ccc3C3CCC4(C)C(O)CCC4C23)nn1.

What is the InChIKey of N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide?

The InChIKey is JGOVVMQXOVEXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-27-12-11-20-19-6-5-18(31)15-17(19)14-16(25(20)21(27)7-9-23(27)32)4-3-13-28-26(33)22-8-10-24(34-2)30-29-22/h5-6,8,10,15-16,20-21,23,25,31-32H,3-4,7,9,11-14H2,1-2H3,(H,28,33).

What are the key properties of N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide?

N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide is sourced from PubChem (CID 177015250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).