1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one

C21H28N2O3 — CID 135995920

IUPAC1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one
SMILESCCCCn1c(=O)c(/C=N/C2CCC(O)CC2)c(O)c2cccc(C)c21
InChIInChI=1S/C21H28N2O3/c1-3-4-12-23-19-14(2)6-5-7-17(19)20(25)18(21(23)26)13-22-15-8-10-16(24)11-9-15/h5-7,13,15-16,24-25H,3-4,8-12H2,1-2H3/b22-13+
InChIKeyQXALKCLNKFVPGG-LPYMAVHISA-N
MW356.47 g/mol
LogP3.54
Rot. Bonds5

About 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one

1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one (PubChem CID 135995920) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one
PubChem CID135995920
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one
SMILESCCCCn1c(=O)c(/C=N/C2CCC(O)CC2)c(O)c2cccc(C)c21
InChIInChI=1S/C21H28N2O3/c1-3-4-12-23-19-14(2)6-5-7-17(19)20(25)18(21(23)26)13-22-15-8-10-16(24)11-9-15/h5-7,13,15-16,24-25H,3-4,8-12H2,1-2H3/b22-13+
InChIKeyQXALKCLNKFVPGG-LPYMAVHISA-N
XLogP3.54
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one?
The IUPAC name of 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one (CID 135995920) is 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one.
What is the SMILES notation for 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one?
The canonical SMILES for 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one is CCCCn1c(=O)c(/C=N/C2CCC(O)CC2)c(O)c2cccc(C)c21.
What is the InChIKey of 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one?
The InChIKey is QXALKCLNKFVPGG-LPYMAVHISA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-4-12-23-19-14(2)6-5-7-17(19)20(25)18(21(23)26)13-22-15-8-10-16(24)11-9-15/h5-7,13,15-16,24-25H,3-4,8-12H2,1-2H3/b22-13+.
What are the key properties of 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one?
1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one has a molecular weight of 356.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-3-[(4-hydroxycyclohexyl)iminomethyl]-8-methylquinolin-2-one is sourced from PubChem (CID 135995920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).