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

C34H51N3O3 — CID 169312670

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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccnc(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)c1
InChIInChI=1S/C34H51N3O3/c1-23(5-10-32(39)37-19-17-36(18-20-37)31-22-26(40-4)13-16-35-31)28-8-9-29-27-7-6-24-21-25(38)11-14-33(24,2)30(27)12-15-34(28,29)3/h6,13,16,22-23,25,27-30,38H,5,7-12,14-15,17-21H2,1-4H3/t23-,25+,27+,28-,29+,30+,33+,34-/m1/s1
InChIKeyDDXFEIQBOYLNEW-MASUEDHOSA-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-(4-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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one (PubChem CID 169312670) 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-(4-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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
PubChem CID169312670
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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccnc(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)c1
InChIInChI=1S/C34H51N3O3/c1-23(5-10-32(39)37-19-17-36(18-20-37)31-22-26(40-4)13-16-35-31)28-8-9-29-27-7-6-24-21-25(38)11-14-33(24,2)30(27)12-15-34(28,29)3/h6,13,16,22-23,25,27-30,38H,5,7-12,14-15,17-21H2,1-4H3/t23-,25+,27+,28-,29+,30+,33+,34-/m1/s1
InChIKeyDDXFEIQBOYLNEW-MASUEDHOSA-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-(4-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-(4-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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one (CID 169312670) 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-(4-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-(4-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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one is COc1ccnc(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)c1.
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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one?
The InChIKey is DDXFEIQBOYLNEW-MASUEDHOSA-N. The full InChI is InChI=1S/C34H51N3O3/c1-23(5-10-32(39)37-19-17-36(18-20-37)31-22-26(40-4)13-16-35-31)28-8-9-29-27-7-6-24-21-25(38)11-14-33(24,2)30(27)12-15-34(28,29)3/h6,13,16,22-23,25,27-30,38H,5,7-12,14-15,17-21H2,1-4H3/t23-,25+,27+,28-,29+,30+,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-(4-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-(4-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-(4-methoxy-2-pyridinyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).