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

C21H30N2O4 — CID 69475764

IUPAC2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCC2
InChIInChI=1S/C21H30N2O4/c1-2-3-12-23-18-11-7-4-8-14(18)13-16(20(23)25)19(24)22-17-10-6-5-9-15(17)21(26)27/h13,15,17H,2-12H2,1H3,(H,22,24)(H,26,27)
InChIKeyFEOMBVQUUFPSHH-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.90
Rot. Bonds6

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

2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 69475764) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID69475764
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCC2
InChIInChI=1S/C21H30N2O4/c1-2-3-12-23-18-11-7-4-8-14(18)13-16(20(23)25)19(24)22-17-10-6-5-9-15(17)21(26)27/h13,15,17H,2-12H2,1H3,(H,22,24)(H,26,27)
InChIKeyFEOMBVQUUFPSHH-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 69475764) is 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCC2.
What is the InChIKey of 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is FEOMBVQUUFPSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-2-3-12-23-18-11-7-4-8-14(18)13-16(20(23)25)19(24)22-17-10-6-5-9-15(17)21(26)27/h13,15,17H,2-12H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-[(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 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69475764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).