1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide

C33H47N3O5 — CID 134211041

IUPAC1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CCO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIInChI=1S/C33H47N3O5/c1-32(2)22-35(30(39)26(15-18-37)19-24-11-7-5-8-12-24)17-16-33(32,41)23-36-21-28(31(40)34(3)4)27(20-29(36)38)25-13-9-6-10-14-25/h6,9-10,13-14,20-21,24,26,37,41H,5,7-8,11-12,15-19,22-23H2,1-4H3/t26-,33-/m1/s1
InChIKeyKNFHVKLLEQLHDP-UTONBFNKSA-N
MW565.76 g/mol
LogP4.18
Rot. Bonds9

About 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide

1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide (PubChem CID 134211041) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
PubChem CID134211041
Molecular FormulaC33H47N3O5
Molecular Weight565.76 g/mol
Exact Mass565.35
IUPAC Name1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CCO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIInChI=1S/C33H47N3O5/c1-32(2)22-35(30(39)26(15-18-37)19-24-11-7-5-8-12-24)17-16-33(32,41)23-36-21-28(31(40)34(3)4)27(20-29(36)38)25-13-9-6-10-14-25/h6,9-10,13-14,20-21,24,26,37,41H,5,7-8,11-12,15-19,22-23H2,1-4H3/t26-,33-/m1/s1
InChIKeyKNFHVKLLEQLHDP-UTONBFNKSA-N
XLogP4.18
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
The IUPAC name of 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide (CID 134211041) is 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide.
What is the SMILES notation for 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
The canonical SMILES for 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide is CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CCO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1.
What is the InChIKey of 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
The InChIKey is KNFHVKLLEQLHDP-UTONBFNKSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-32(2)22-35(30(39)26(15-18-37)19-24-11-7-5-8-12-24)17-16-33(32,41)23-36-21-28(31(40)34(3)4)27(20-29(36)38)25-13-9-6-10-14-25/h6,9-10,13-14,20-21,24,26,37,41H,5,7-8,11-12,15-19,22-23H2,1-4H3/t26-,33-/m1/s1.
What are the key properties of 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide has a molecular weight of 565.76 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-1-[(2S)-2-(cyclohexylmethyl)-4-hydroxybutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide is sourced from PubChem (CID 134211041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).