N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide

C32H45N5O3 — CID 177015563

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-[(4-methylpiperazin-1-yl)methyl]pyridazine-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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide (PubChem CID 177015563) has the molecular formula C32H45N5O3 and a molecular weight of 547.74 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-[(4-methylpiperazin-1-yl)methyl]pyridazine-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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide
• PubChem CID: 177015563
• Molecular Formula: C32H45N5O3
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.35
• 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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(C(=O)NCCCC3Cc4cc(O)ccc4C4CCC5(C)C(O)CCC5C34)nn2)CC1
• InChI: InChI=1S/C32H45N5O3/c1-32-12-11-26-25-7-6-24(38)19-22(25)18-21(30(26)27(32)8-10-29(32)39)4-3-13-33-31(40)28-9-5-23(34-35-28)20-37-16-14-36(2)15-17-37/h5-7,9,19,21,26-27,29-30,38-39H,3-4,8,10-18,20H2,1-2H3,(H,33,40)
• InChIKey: RDPUMUPYXMJFDL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(4-methylpiperazin-1-yl)methyl]pyridazine-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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide (CID 177015563) 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-[(4-methylpiperazin-1-yl)methyl]pyridazine-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-[(4-methylpiperazin-1-yl)methyl]pyridazine-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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide is CN1CCN(Cc2ccc(C(=O)NCCCC3Cc4cc(O)ccc4C4CCC5(C)C(O)CCC5C34)nn2)CC1.

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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide?

The InChIKey is RDPUMUPYXMJFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O3/c1-32-12-11-26-25-7-6-24(38)19-22(25)18-21(30(26)27(32)8-10-29(32)39)4-3-13-33-31(40)28-9-5-23(34-35-28)20-37-16-14-36(2)15-17-37/h5-7,9,19,21,26-27,29-30,38-39H,3-4,8,10-18,20H2,1-2H3,(H,33,40).

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-[(4-methylpiperazin-1-yl)methyl]pyridazine-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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide has a molecular weight of 547.74 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 177015563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).