8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide

C21H28N2O4 — CID 46880677

IUPAC8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(O[11CH3])ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C21H28N2O4/c1-3-4-12-27-19-17(26-2)11-10-14-13-16(21(25)23-18(14)19)20(24)22-15-8-6-5-7-9-15/h10-11,13,15H,3-9,12H2,1-2H3,(H,22,24)(H,23,25)/i2-1
InChIKeyKIVHVAVIXCVGPY-JVVVGQRLSA-N
MW371.47 g/mol
LogP3.78
Rot. Bonds7

About 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide

8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 46880677) has the molecular formula C21H28N2O4 and a molecular weight of 371.47 g/mol. Its IUPAC name is 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID46880677
Molecular FormulaC21H28N2O4
Molecular Weight371.47 g/mol
Exact Mass371.22
IUPAC Name8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(O[11CH3])ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C21H28N2O4/c1-3-4-12-27-19-17(26-2)11-10-14-13-16(21(25)23-18(14)19)20(24)22-15-8-6-5-7-9-15/h10-11,13,15H,3-9,12H2,1-2H3,(H,22,24)(H,23,25)/i2-1
InChIKeyKIVHVAVIXCVGPY-JVVVGQRLSA-N
XLogP3.78
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide (CID 46880677) is 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide is CCCCOc1c(O[11CH3])ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12.
What is the InChIKey of 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KIVHVAVIXCVGPY-JVVVGQRLSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-4-12-27-19-17(26-2)11-10-14-13-16(21(25)23-18(14)19)20(24)22-15-8-6-5-7-9-15/h10-11,13,15H,3-9,12H2,1-2H3,(H,22,24)(H,23,25)/i2-1.
What are the key properties of 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide?
8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-cyclohexyl-7-(111C)methoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 46880677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).