(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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one

C34H51N3O3 — CID 169311898

IUPAC(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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCOc1cccc(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)n1
InChIInChI=1S/C34H51N3O3/c1-23(8-13-32(39)37-20-18-36(19-21-37)30-6-5-7-31(35-30)40-4)27-11-12-28-26-10-9-24-22-25(38)14-16-33(24,2)29(26)15-17-34(27,28)3/h5-7,9,23,25-29,38H,8,10-22H2,1-4H3/t23-,25+,26+,27-,28+,29+,33+,34-/m1/s1
InChIKeyUFRCJANXCPROEA-NVYQQUOZSA-N
MW549.80 g/mol
LogP6.09
Rot. Bonds6

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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one (PubChem CID 169311898) has the molecular formula C34H51N3O3 and a molecular weight of 549.80 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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
PubChem CID169311898
Molecular FormulaC34H51N3O3
Molecular Weight549.80 g/mol
Exact Mass549.39
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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCOc1cccc(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)n1
InChIInChI=1S/C34H51N3O3/c1-23(8-13-32(39)37-20-18-36(19-21-37)30-6-5-7-31(35-30)40-4)27-11-12-28-26-10-9-24-22-25(38)14-16-33(24,2)29(26)15-17-34(27,28)3/h5-7,9,23,25-29,38H,8,10-22H2,1-4H3/t23-,25+,26+,27-,28+,29+,33+,34-/m1/s1
InChIKeyUFRCJANXCPROEA-NVYQQUOZSA-N
XLogP6.09
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230340011, Example 626.
CID 169311955
US20230340011, Example 658.
CID 169312118
US20230340011, Example 627.
CID 169312406
US20230340011, Example 307.
CID 169312448
US20230340011, Example 613.
CID 169312478
US20230340011, Example 657.
CID 169312670
US20230340011, Example 625.
CID 169312797
US20230340011, Example 612.
CID 169312818
(10S,13S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44270191
9-{4-[4-(6-methoxy-pyridin-2-yl)-piperazin-1-yl]-butyl}-9H-fluorene-9-carboxylic acid-4-fluorobenzyl-amide
CID 22640125
9-[4-[4-(6-methoxypyridin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 69994353
(8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14307821

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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one (CID 169311898) 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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one is COc1cccc(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)n1.
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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one?
The InChIKey is UFRCJANXCPROEA-NVYQQUOZSA-N. The full InChI is InChI=1S/C34H51N3O3/c1-23(8-13-32(39)37-20-18-36(19-21-37)30-6-5-7-31(35-30)40-4)27-11-12-28-26-10-9-24-22-25(38)14-16-33(24,2)29(26)15-17-34(27,28)3/h5-7,9,23,25-29,38H,8,10-22H2,1-4H3/t23-,25+,26+,27-,28+,29+,33+,34-/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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one has a molecular weight of 549.80 g/mol, XLogP of 6.09, 6 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-(6-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169311898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).