1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C21H30N2O4 — CID 69475557

IUPAC1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCC2
InChIInChI=1S/C21H30N2O4/c1-2-3-13-23-17-10-6-5-9-15(17)14-16(19(23)25)18(24)22-21(20(26)27)11-7-4-8-12-21/h14H,2-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyXLSWAIPYVBFADY-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.04
Rot. Bonds6

About 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 69475557) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID69475557
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCC2
InChIInChI=1S/C21H30N2O4/c1-2-3-13-23-17-10-6-5-9-15(17)14-16(19(23)25)18(24)22-21(20(26)27)11-7-4-8-12-21/h14H,2-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyXLSWAIPYVBFADY-UHFFFAOYSA-N
XLogP3.04
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 69475557) is 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCC2.
What is the InChIKey of 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is XLSWAIPYVBFADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-2-3-13-23-17-10-6-5-9-15(17)14-16(19(23)25)18(24)22-21(20(26)27)11-7-4-8-12-21/h14H,2-13H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69475557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).