(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one

C36H50N4O2 — CID 169312376

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one (PubChem CID 169312376) has the molecular formula C36H50N4O2 and a molecular weight of 570.82 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one
• PubChem CID: 169312376
• Molecular Formula: C36H50N4O2
• Molecular Weight: 570.82 g/mol
• Exact Mass: 570.39
• IUPAC Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCN(c2nccc3ccncc23)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H50N4O2/c1-24(4-9-33(42)39-18-20-40(21-19-39)34-29-23-37-16-12-25(29)13-17-38-34)30-7-8-31-28-6-5-26-22-27(41)10-14-35(26,2)32(28)11-15-36(30,31)3/h5,12-13,16-17,23-24,27-28,30-32,41H,4,6-11,14-15,18-22H2,1-3H3/t24-,27+,28+,30-,31+,32+,35+,36-/m1/s1
• InChIKey: AMXQJFNAENIISO-QHYZMFGCSA-N
• XLogP: 6.63
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.82
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one?

The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one (CID 169312376) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(c2nccc3ccncc23)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one?

The InChIKey is AMXQJFNAENIISO-QHYZMFGCSA-N. The full InChI is InChI=1S/C36H50N4O2/c1-24(4-9-33(42)39-18-20-40(21-19-39)34-29-23-37-16-12-25(29)13-17-38-34)30-7-8-31-28-6-5-26-22-27(41)10-14-35(26,2)32(28)11-15-36(30,31)3/h5,12-13,16-17,23-24,27-28,30-32,41H,4,6-11,14-15,18-22H2,1-3H3/t24-,27+,28+,30-,31+,32+,35+,36-/m1/s1.

What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one?

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 570.82 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).