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

C35H50N4O5 — CID 134218572

IUPAC1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNC[C@H]3CO)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIInChI=1S/C35H50N4O5/c1-25(18-26-10-6-4-7-11-26)32(42)37-16-14-35(44,34(2,3)23-37)24-38-21-30(33(43)39-17-15-36-20-28(39)22-40)29(19-31(38)41)27-12-8-5-9-13-27/h5,8-9,12-13,19,21,25-26,28,36,40,44H,4,6-7,10-11,14-18,20,22-24H2,1-3H3/t25-,28+,35-/m1/s1
InChIKeyMRYFQWUGZYREMF-RSKOIFRYSA-N
MW606.81 g/mol
LogP3.52
Rot. Bonds8

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

1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one (PubChem CID 134218572) has the molecular formula C35H50N4O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(2S)-2-(hydroxymethyl)piperazine-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-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one
PubChem CID134218572
Molecular FormulaC35H50N4O5
Molecular Weight606.81 g/mol
Exact Mass606.38
IUPAC Name1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNC[C@H]3CO)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIInChI=1S/C35H50N4O5/c1-25(18-26-10-6-4-7-11-26)32(42)37-16-14-35(44,34(2,3)23-37)24-38-21-30(33(43)39-17-15-36-20-28(39)22-40)29(19-31(38)41)27-12-8-5-9-13-27/h5,8-9,12-13,19,21,25-26,28,36,40,44H,4,6-7,10-11,14-18,20,22-24H2,1-3H3/t25-,28+,35-/m1/s1
InChIKeyMRYFQWUGZYREMF-RSKOIFRYSA-N
XLogP3.52
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[(2S)-2-(hydroxymethyl)piperazine-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-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one (CID 134218572) is 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(2S)-2-(hydroxymethyl)piperazine-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-[(2S)-2-(hydroxymethyl)piperazine-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-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one is C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNC[C@H]3CO)c(-c3ccccc3)cc2=O)C(C)(C)C1.
What is the InChIKey of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one?
The InChIKey is MRYFQWUGZYREMF-RSKOIFRYSA-N. The full InChI is InChI=1S/C35H50N4O5/c1-25(18-26-10-6-4-7-11-26)32(42)37-16-14-35(44,34(2,3)23-37)24-38-21-30(33(43)39-17-15-36-20-28(39)22-40)29(19-31(38)41)27-12-8-5-9-13-27/h5,8-9,12-13,19,21,25-26,28,36,40,44H,4,6-7,10-11,14-18,20,22-24H2,1-3H3/t25-,28+,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-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one?
1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one has a molecular weight of 606.81 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2S)-2-(hydroxymethyl)piperazine-1-carbonyl]-4-phenylpyridin-2-one is sourced from PubChem (CID 134218572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).