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

C34H51N3O3 — CID 169312478

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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCOc1cccnc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C34H51N3O3/c1-23(7-12-31(39)36-18-20-37(21-19-36)32-30(40-4)6-5-17-35-32)27-10-11-28-26-9-8-24-22-25(38)13-15-33(24,2)29(26)14-16-34(27,28)3/h5-6,8,17,23,25-29,38H,7,9-16,18-22H2,1-4H3/t23-,25+,26+,27-,28+,29+,33+,34-/m1/s1
InChIKeyFJCBNFBEFDLLIN-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-(3-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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one (PubChem CID 169312478) 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-(3-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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
PubChem CID169312478
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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCOc1cccnc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C34H51N3O3/c1-23(7-12-31(39)36-18-20-37(21-19-36)32-30(40-4)6-5-17-35-32)27-10-11-28-26-9-8-24-22-25(38)13-15-33(24,2)29(26)14-16-34(27,28)3/h5-6,8,17,23,25-29,38H,7,9-16,18-22H2,1-4H3/t23-,25+,26+,27-,28+,29+,33+,34-/m1/s1
InChIKeyFJCBNFBEFDLLIN-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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one with MolForge

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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-(3-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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one (CID 169312478) 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-(3-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-(3-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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one is COc1cccnc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.
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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one?
The InChIKey is FJCBNFBEFDLLIN-NVYQQUOZSA-N. The full InChI is InChI=1S/C34H51N3O3/c1-23(7-12-31(39)36-18-20-37(21-19-36)32-30(40-4)6-5-17-35-32)27-10-11-28-26-9-8-24-22-25(38)13-15-33(24,2)29(26)14-16-34(27,28)3/h5-6,8,17,23,25-29,38H,7,9-16,18-22H2,1-4H3/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-(3-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-(3-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-(3-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).