4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile

C32H43N3O3 — CID 162664998

IUPAC4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@]12CC[C@](O)(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H43N3O3/c1-30-13-14-32(38,19-24(30)7-8-25-26-9-10-28(36)31(26,2)12-11-27(25)30)21-34-15-17-35(18-16-34)29(37)23-5-3-22(20-33)4-6-23/h3-6,24-27,38H,7-19,21H2,1-2H3/t24-,25-,26-,27-,30-,31-,32+/m0/s1
InChIKeyYLIOVLOYXRCYFI-VMIUUUFISA-N
MW517.71 g/mol
LogP4.66
Rot. Bonds3

About 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile

4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 162664998) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID162664998
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC Name4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@]12CC[C@](O)(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H43N3O3/c1-30-13-14-32(38,19-24(30)7-8-25-26-9-10-28(36)31(26,2)12-11-27(25)30)21-34-15-17-35(18-16-34)29(37)23-5-3-22(20-33)4-6-23/h3-6,24-27,38H,7-19,21H2,1-2H3/t24-,25-,26-,27-,30-,31-,32+/m0/s1
InChIKeyYLIOVLOYXRCYFI-VMIUUUFISA-N
XLogP4.66
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile (CID 162664998) is 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile is C[C@]12CC[C@](O)(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is YLIOVLOYXRCYFI-VMIUUUFISA-N. The full InChI is InChI=1S/C32H43N3O3/c1-30-13-14-32(38,19-24(30)7-8-25-26-9-10-28(36)31(26,2)12-11-27(25)30)21-34-15-17-35(18-16-34)29(37)23-5-3-22(20-33)4-6-23/h3-6,24-27,38H,7-19,21H2,1-2H3/t24-,25-,26-,27-,30-,31-,32+/m0/s1.
What are the key properties of 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 517.71 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 162664998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).