3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one

C23H28N2O4 — CID 26341732

IUPAC3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
SMILESCOc1cc2cc(CNCCCO)c(=O)n(Cc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C23H28N2O4/c1-16-5-7-17(8-6-16)15-25-20-13-22(29-3)21(28-2)12-18(20)11-19(23(25)27)14-24-9-4-10-26/h5-8,11-13,24,26H,4,9-10,14-15H2,1-3H3
InChIKeyVGWPFAVHHKLWGI-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.85
Rot. Bonds9

About 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one

3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one (PubChem CID 26341732) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one.

Molecular Properties

Compound Name3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
PubChem CID26341732
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
SMILESCOc1cc2cc(CNCCCO)c(=O)n(Cc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C23H28N2O4/c1-16-5-7-17(8-6-16)15-25-20-13-22(29-3)21(28-2)12-18(20)11-19(23(25)27)14-24-9-4-10-26/h5-8,11-13,24,26H,4,9-10,14-15H2,1-3H3
InChIKeyVGWPFAVHHKLWGI-UHFFFAOYSA-N
XLogP2.85
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
The IUPAC name of 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one (CID 26341732) is 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one.
What is the SMILES notation for 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
The canonical SMILES for 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one is COc1cc2cc(CNCCCO)c(=O)n(Cc3ccc(C)cc3)c2cc1OC.
What is the InChIKey of 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
The InChIKey is VGWPFAVHHKLWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-5-7-17(8-6-16)15-25-20-13-22(29-3)21(28-2)12-18(20)11-19(23(25)27)14-24-9-4-10-26/h5-8,11-13,24,26H,4,9-10,14-15H2,1-3H3.
What are the key properties of 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one has a molecular weight of 396.49 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one is sourced from PubChem (CID 26341732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).