(4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one

C36H53N3O3 — CID 169312144

About (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one

(4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one (PubChem CID 169312144) has the molecular formula C36H53N3O3 and a molecular weight of 575.84 g/mol. Its IUPAC name is (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one
• PubChem CID: 169312144
• Molecular Formula: C36H53N3O3
• Molecular Weight: 575.84 g/mol
• Exact Mass: 575.41
• IUPAC Name: (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCN(c2ncccc2OC2CC2)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/C36H53N3O3/c1-24(6-13-33(41)38-19-21-39(22-20-38)34-32(5-4-18-37-34)42-27-8-9-27)29-11-12-30-28-10-7-25-23-26(40)14-16-35(25,2)31(28)15-17-36(29,30)3/h4-5,7,18,24,26-31,40H,6,8-17,19-23H2,1-3H3/t24-,26+,28+,29-,30+,31+,35+,36-/m1/s1
• InChIKey: MRJFHYPEIBKQOQ-UWKMGBEESA-N
• XLogP: 6.63
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.84
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)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one?

The IUPAC name of (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one (CID 169312144) is (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one.

What is the SMILES notation for (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one?

The canonical SMILES for (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one is C[C@H](CCC(=O)N1CCN(c2ncccc2OC2CC2)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)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one?

The InChIKey is MRJFHYPEIBKQOQ-UWKMGBEESA-N. The full InChI is InChI=1S/C36H53N3O3/c1-24(6-13-33(41)38-19-21-39(22-20-38)34-32(5-4-18-37-34)42-27-8-9-27)29-11-12-30-28-10-7-25-23-26(40)14-16-35(25,2)31(28)15-17-36(29,30)3/h4-5,7,18,24,26-31,40H,6,8-17,19-23H2,1-3H3/t24-,26+,28+,29-,30+,31+,35+,36-/m1/s1.

What are the key properties of (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one?

(4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one has a molecular weight of 575.84 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-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]pentan-1-one is sourced from PubChem (CID 169312144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).