1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

C35H54N4O4 — CID 177015621

About 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 177015621) has the molecular formula C35H54N4O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 177015621
• Molecular Formula: C35H54N4O4
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.41
• IUPAC Name: 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(C2CCN(CC(=O)NCCCOc3ccc4c(c3)CCC3C4CCC4(C)C(O)CCC34)CC2)CC1
• InChI: InChI=1S/C35H54N4O4/c1-35-15-10-29-28-7-5-27(22-25(28)4-6-30(29)31(35)8-9-32(35)40)43-21-3-16-37-33(41)23-38-17-13-26(14-18-38)39-19-11-24(12-20-39)34(42)36-2/h5,7,22,24,26,29-32,40H,3-4,6,8-21,23H2,1-2H3,(H,36,42)(H,37,41)
• InChIKey: RBPZNUZGIFJBFR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	3.71
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 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 177015621) is 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(C2CCN(CC(=O)NCCCOc3ccc4c(c3)CCC3C4CCC4(C)C(O)CCC34)CC2)CC1.

What is the InChIKey of 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is RBPZNUZGIFJBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N4O4/c1-35-15-10-29-28-7-5-27(22-25(28)4-6-30(29)31(35)8-9-32(35)40)43-21-3-16-37-33(41)23-38-17-13-26(14-18-38)39-19-11-24(12-20-39)34(42)36-2/h5,7,22,24,26,29-32,40H,3-4,6,8-21,23H2,1-2H3,(H,36,42)(H,37,41).

What are the key properties of 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?

1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 594.84 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 177015621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).