1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one

C35H50N4O4 — CID 134209704

IUPAC1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one
SMILESC[C@@H]1CN(C(=O)c2cn(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC3(C)C)c(=O)cc2-c2ccccc2)CCN1
InChIInChI=1S/C35H50N4O4/c1-25(19-27-11-7-5-8-12-27)32(41)38-17-15-35(43,34(3,4)23-38)24-39-22-30(33(42)37-18-16-36-26(2)21-37)29(20-31(39)40)28-13-9-6-10-14-28/h6,9-10,13-14,20,22,25-27,36,43H,5,7-8,11-12,15-19,21,23-24H2,1-4H3/t25-,26-,35-/m1/s1
InChIKeyXKPGXTAAYRECMH-AZAGJHQNSA-N
MW590.81 g/mol
LogP4.55
Rot. Bonds7

About 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one

1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one (PubChem CID 134209704) has the molecular formula C35H50N4O4 and a molecular weight of 590.81 g/mol. Its IUPAC name is 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one.

Molecular Properties

Compound Name1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one
PubChem CID134209704
Molecular FormulaC35H50N4O4
Molecular Weight590.81 g/mol
Exact Mass590.38
IUPAC Name1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one
SMILESC[C@@H]1CN(C(=O)c2cn(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC3(C)C)c(=O)cc2-c2ccccc2)CCN1
InChIInChI=1S/C35H50N4O4/c1-25(19-27-11-7-5-8-12-27)32(41)38-17-15-35(43,34(3,4)23-38)24-39-22-30(33(42)37-18-16-36-26(2)21-37)29(20-31(39)40)28-13-9-6-10-14-28/h6,9-10,13-14,20,22,25-27,36,43H,5,7-8,11-12,15-19,21,23-24H2,1-4H3/t25-,26-,35-/m1/s1
InChIKeyXKPGXTAAYRECMH-AZAGJHQNSA-N
XLogP4.55
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.81
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one?
The IUPAC name of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one (CID 134209704) is 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one.
What is the SMILES notation for 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one?
The canonical SMILES for 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one is C[C@@H]1CN(C(=O)c2cn(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC3(C)C)c(=O)cc2-c2ccccc2)CCN1.
What is the InChIKey of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one?
The InChIKey is XKPGXTAAYRECMH-AZAGJHQNSA-N. The full InChI is InChI=1S/C35H50N4O4/c1-25(19-27-11-7-5-8-12-27)32(41)38-17-15-35(43,34(3,4)23-38)24-39-22-30(33(42)37-18-16-36-26(2)21-37)29(20-31(39)40)28-13-9-6-10-14-28/h6,9-10,13-14,20,22,25-27,36,43H,5,7-8,11-12,15-19,21,23-24H2,1-4H3/t25-,26-,35-/m1/s1.
What are the key properties of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one?
1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one has a molecular weight of 590.81 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-4-phenylpyridin-2-one is sourced from PubChem (CID 134209704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).