ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate

C23H29NO4 — CID 90220518

IUPACethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC2CCC(C)(C)CC2)[nH]c(=O)c(-c2ccccc2)c1O
InChIInChI=1S/C23H29NO4/c1-4-28-22(27)19-17(14-15-10-12-23(2,3)13-11-15)24-21(26)18(20(19)25)16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3,(H2,24,25,26)
InChIKeyMTAZSKHHBHAXFK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.68
Rot. Bonds5

About ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate

ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate (PubChem CID 90220518) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate
PubChem CID90220518
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nameethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC2CCC(C)(C)CC2)[nH]c(=O)c(-c2ccccc2)c1O
InChIInChI=1S/C23H29NO4/c1-4-28-22(27)19-17(14-15-10-12-23(2,3)13-11-15)24-21(26)18(20(19)25)16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3,(H2,24,25,26)
InChIKeyMTAZSKHHBHAXFK-UHFFFAOYSA-N
XLogP4.68
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate (CID 90220518) is ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(CC2CCC(C)(C)CC2)[nH]c(=O)c(-c2ccccc2)c1O.
What is the InChIKey of ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is MTAZSKHHBHAXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-28-22(27)19-17(14-15-10-12-23(2,3)13-11-15)24-21(26)18(20(19)25)16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3,(H2,24,25,26).
What are the key properties of ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate?
ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-6-oxo-5-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 90220518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).