3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one

C22H30N2O3 — CID 135995944

IUPAC3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one
SMILESCCCCCn1c(=O)c(/C=N/C2CCCCC2)c(O)c2ccc(OC)cc21
InChIInChI=1S/C22H30N2O3/c1-3-4-8-13-24-20-14-17(27-2)11-12-18(20)21(25)19(22(24)26)15-23-16-9-6-5-7-10-16/h11-12,14-16,25H,3-10,13H2,1-2H3/b23-15+
InChIKeyWSHOAYSDZXRFJV-HZHRSRAPSA-N
MW370.49 g/mol
LogP4.66
Rot. Bonds7

About 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one

3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one (PubChem CID 135995944) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one.

Molecular Properties

Compound Name3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one
PubChem CID135995944
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one
SMILESCCCCCn1c(=O)c(/C=N/C2CCCCC2)c(O)c2ccc(OC)cc21
InChIInChI=1S/C22H30N2O3/c1-3-4-8-13-24-20-14-17(27-2)11-12-18(20)21(25)19(22(24)26)15-23-16-9-6-5-7-10-16/h11-12,14-16,25H,3-10,13H2,1-2H3/b23-15+
InChIKeyWSHOAYSDZXRFJV-HZHRSRAPSA-N
XLogP4.66
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one?
The IUPAC name of 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one (CID 135995944) is 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one.
What is the SMILES notation for 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one?
The canonical SMILES for 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one is CCCCCn1c(=O)c(/C=N/C2CCCCC2)c(O)c2ccc(OC)cc21.
What is the InChIKey of 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one?
The InChIKey is WSHOAYSDZXRFJV-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-3-4-8-13-24-20-14-17(27-2)11-12-18(20)21(25)19(22(24)26)15-23-16-9-6-5-7-10-16/h11-12,14-16,25H,3-10,13H2,1-2H3/b23-15+.
What are the key properties of 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one?
3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one has a molecular weight of 370.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyliminomethyl)-4-hydroxy-7-methoxy-1-pentylquinolin-2-one is sourced from PubChem (CID 135995944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).