5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid

C21H27N3O4 — CID 118719598

IUPAC5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid
SMILESCC1CCC(NC(=O)c2cc3cccnc3n(CCCCC(=O)O)c2=O)CC1
InChIInChI=1S/C21H27N3O4/c1-14-7-9-16(10-8-14)23-20(27)17-13-15-5-4-11-22-19(15)24(21(17)28)12-3-2-6-18(25)26/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,27)(H,25,26)
InChIKeyKCPJRFQVOBFQRW-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.96
Rot. Bonds7

About 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid

5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid (PubChem CID 118719598) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid
PubChem CID118719598
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid
SMILESCC1CCC(NC(=O)c2cc3cccnc3n(CCCCC(=O)O)c2=O)CC1
InChIInChI=1S/C21H27N3O4/c1-14-7-9-16(10-8-14)23-20(27)17-13-15-5-4-11-22-19(15)24(21(17)28)12-3-2-6-18(25)26/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,27)(H,25,26)
InChIKeyKCPJRFQVOBFQRW-UHFFFAOYSA-N
XLogP2.96
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-Methylcyclohexyl)-1-(p-fluorobenzyl)-1,8-naphthyridin-2(1H)-on-3-carboxamide
CID 44157745
(3S)-3-[[2-[6-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)-1-pyridinyl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 44296532
1-(4-fluorobenzyl)-4-hydroxy-N-((1r,4r)-4-methylcyclohexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 118735890
4-(3-Methylpyridin-2-ylcarbamoyl)butyric acid
CID 572788
N-Cycloheptyl-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 7620725
1-(5-fluoropentyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118719600
3-[3-(4-Methylbenzyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl]propanoic acid
CID 23602530
1-benzyl-N-cyclohexyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 7620138
N-cyclohexyl-1-(4-fluorobenzyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 7620714
N-Cyclohexyl-1-butyl-1,8-naphthyridin-2(1H)-on-3-carboxamide
CID 44157661
N-(4-Methylcyclohexyl)-1-benzyl-1,8-naphthyridin-2(1H)-on-3-carboxamide
CID 44157744
1-Benzyl-4-hydroxy-2-oxo-1,2-dihydro-[1,8]-naphthyridine-3-carboxylic Acid Cyclohexylamide
CID 59699565

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid?
The IUPAC name of 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid (CID 118719598) is 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid?
The canonical SMILES for 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid is CC1CCC(NC(=O)c2cc3cccnc3n(CCCCC(=O)O)c2=O)CC1.
What is the InChIKey of 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid?
The InChIKey is KCPJRFQVOBFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-7-9-16(10-8-14)23-20(27)17-13-15-5-4-11-22-19(15)24(21(17)28)12-3-2-6-18(25)26/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid?
5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid has a molecular weight of 385.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoic acid is sourced from PubChem (CID 118719598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).