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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one

C32H50N4O2 — CID 170306343

IUPAC4-[(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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
SMILESCC(CCC(=O)N1CCN(c2cnn(C)c2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50N4O2/c1-22(5-10-30(38)36-17-15-35(16-18-36)24-20-33-34(4)21-24)27-8-9-28-26-7-6-23-19-25(37)11-13-31(23,2)29(26)12-14-32(27,28)3/h6,20-22,25-29,37H,5,7-19H2,1-4H3/t22?,25-,26-,27+,28-,29-,31-,32+/m0/s1
InChIKeyWUHFAJFYONGXPH-MQRMDFHKSA-N
MW522.78 g/mol
LogP5.42
Rot. Bonds5

About 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one

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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one (PubChem CID 170306343) has the molecular formula C32H50N4O2 and a molecular weight of 522.78 g/mol. Its IUPAC name is 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-[(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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
PubChem CID170306343
Molecular FormulaC32H50N4O2
Molecular Weight522.78 g/mol
Exact Mass522.39
IUPAC Name4-[(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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
SMILESCC(CCC(=O)N1CCN(c2cnn(C)c2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50N4O2/c1-22(5-10-30(38)36-17-15-35(16-18-36)24-20-33-34(4)21-24)27-8-9-28-26-7-6-23-19-25(37)11-13-31(23,2)29(26)12-14-32(27,28)3/h6,20-22,25-29,37H,5,7-19H2,1-4H3/t22?,25-,26-,27+,28-,29-,31-,32+/m0/s1
InChIKeyWUHFAJFYONGXPH-MQRMDFHKSA-N
XLogP5.42
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one with MolForge

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Related Compounds

(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-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 169312697
4-[(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]pentanoyl]piperazine-1-carboxamide
CID 169311886
(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-piperidin-1-ylpentan-1-one
CID 139376738
(4R)-1-[4-(cyclopentanecarbonyl)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 169311863
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-(5-hydroxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 170306411
(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-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 169312034
N-[(3S)-1-[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]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 170306545
(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-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 169312664
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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
CID 170306223
(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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
CID 169312457
(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-hydroxy-4-propan-2-ylpiperidin-1-yl)pentan-1-one
CID 169311865
(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-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one
CID 169312376

Frequently Asked Questions

What is the IUPAC name of 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one (CID 170306343) is 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one is CC(CCC(=O)N1CCN(c2cnn(C)c2)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 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is WUHFAJFYONGXPH-MQRMDFHKSA-N. The full InChI is InChI=1S/C32H50N4O2/c1-22(5-10-30(38)36-17-15-35(16-18-36)24-20-33-34(4)21-24)27-8-9-28-26-7-6-23-19-25(37)11-13-31(23,2)29(26)12-14-32(27,28)3/h6,20-22,25-29,37H,5,7-19H2,1-4H3/t22?,25-,26-,27+,28-,29-,31-,32+/m0/s1.
What are the key properties of 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one?
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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 522.78 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 170306343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).