(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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one

C34H51N3O2 — CID 169312118

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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCc1ccnc(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/C34H51N3O2/c1-23-13-16-35-31(21-23)36-17-19-37(20-18-36)32(39)10-5-24(2)28-8-9-29-27-7-6-25-22-26(38)11-14-33(25,3)30(27)12-15-34(28,29)4/h6,13,16,21,24,26-30,38H,5,7-12,14-15,17-20,22H2,1-4H3/t24-,26+,27+,28-,29+,30+,33+,34-/m1/s1
InChIKeyGPXAVEFGWDMIJA-NPIGIBJLSA-N
MW533.80 g/mol
LogP6.39
Rot. Bonds5

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-methyl-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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one (PubChem CID 169312118) has the molecular formula C34H51N3O2 and a molecular weight of 533.80 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-methyl-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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one
PubChem CID169312118
Molecular FormulaC34H51N3O2
Molecular Weight533.80 g/mol
Exact Mass533.40
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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one
SMILESCc1ccnc(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/C34H51N3O2/c1-23-13-16-35-31(21-23)36-17-19-37(20-18-36)32(39)10-5-24(2)28-8-9-29-27-7-6-25-22-26(38)11-14-33(25,3)30(27)12-15-34(28,29)4/h6,13,16,21,24,26-30,38H,5,7-12,14-15,17-20,22H2,1-4H3/t24-,26+,27+,28-,29+,30+,33+,34-/m1/s1
InChIKeyGPXAVEFGWDMIJA-NPIGIBJLSA-N
XLogP6.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-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-methyl-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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one (CID 169312118) 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-methyl-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-methyl-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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one is Cc1ccnc(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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one?
The InChIKey is GPXAVEFGWDMIJA-NPIGIBJLSA-N. The full InChI is InChI=1S/C34H51N3O2/c1-23-13-16-35-31(21-23)36-17-19-37(20-18-36)32(39)10-5-24(2)28-8-9-29-27-7-6-25-22-26(38)11-14-33(25,3)30(27)12-15-34(28,29)4/h6,13,16,21,24,26-30,38H,5,7-12,14-15,17-20,22H2,1-4H3/t24-,26+,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-methyl-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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one has a molecular weight of 533.80 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-methyl-2-pyridinyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).