1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid

C23H36N2O4 — CID 69472746

IUPAC1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCc1c(C)cc(C(=O)NC2(C(=O)O)CCC(C)(C)CC2)c(=O)n1CCC(C)C
InChIInChI=1S/C23H36N2O4/c1-7-18-16(4)14-17(20(27)25(18)13-8-15(2)3)19(26)24-23(21(28)29)11-9-22(5,6)10-12-23/h14-15H,7-13H2,1-6H3,(H,24,26)(H,28,29)
InChIKeyOKJHLRQUNYPUDJ-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.92
Rot. Bonds7

About 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid

1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 69472746) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID69472746
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCc1c(C)cc(C(=O)NC2(C(=O)O)CCC(C)(C)CC2)c(=O)n1CCC(C)C
InChIInChI=1S/C23H36N2O4/c1-7-18-16(4)14-17(20(27)25(18)13-8-15(2)3)19(26)24-23(21(28)29)11-9-22(5,6)10-12-23/h14-15H,7-13H2,1-6H3,(H,24,26)(H,28,29)
InChIKeyOKJHLRQUNYPUDJ-UHFFFAOYSA-N
XLogP3.92
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylic acid
CID 70689694
1-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 67520222
1-[(5-Bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70683383
1-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 70689695
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid
CID 70689696
1-[(1-Butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70691826
1-[(1-Butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70696000
1-[[1-(2-Methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 70696001
1-[[1-[(1-Ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69474632
1-[[6-Ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 69474469
1-[[1-(4-Fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69475768
1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 173496713

Frequently Asked Questions

What is the IUPAC name of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 69472746) is 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid is CCc1c(C)cc(C(=O)NC2(C(=O)O)CCC(C)(C)CC2)c(=O)n1CCC(C)C.
What is the InChIKey of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is OKJHLRQUNYPUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-7-18-16(4)14-17(20(27)25(18)13-8-15(2)3)19(26)24-23(21(28)29)11-9-22(5,6)10-12-23/h14-15H,7-13H2,1-6H3,(H,24,26)(H,28,29).
What are the key properties of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid?
1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69472746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).