3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one

C27H27N3O6S — CID 58810162

IUPAC3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one
SMILESCOOSc1ccc(Cn2cc(C(=O)c3ccc(N(C)C)nc3)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C27H27N3O6S/c1-29(2)25-11-8-18(14-28-25)26(31)21-16-30(15-17-6-9-19(10-7-17)37-36-35-5)22-13-24(34-4)23(33-3)12-20(22)27(21)32/h6-14,16H,15H2,1-5H3
InChIKeyWONGSNPIDZTZNQ-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.34
Rot. Bonds10

About 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one

3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one (PubChem CID 58810162) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one
PubChem CID58810162
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one
SMILESCOOSc1ccc(Cn2cc(C(=O)c3ccc(N(C)C)nc3)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C27H27N3O6S/c1-29(2)25-11-8-18(14-28-25)26(31)21-16-30(15-17-6-9-19(10-7-17)37-36-35-5)22-13-24(34-4)23(33-3)12-20(22)27(21)32/h6-14,16H,15H2,1-5H3
InChIKeyWONGSNPIDZTZNQ-UHFFFAOYSA-N
XLogP4.34
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one with MolForge

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Related Compounds

6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2136839
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
3-[6-(dimethylamino)pyridine-3-carbonyl]-1-[(3-methylphenyl)methyl]quinolin-4-one
CID 143465593
3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2136854
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2137061
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
CID 2136830
8-(3,4-dimethoxybenzoyl)-6-[(3-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2137053
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one
CID 53318050
N-(4-chlorophenyl)-2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2141192

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one?
The IUPAC name of 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one (CID 58810162) is 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one.
What is the SMILES notation for 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one?
The canonical SMILES for 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one is COOSc1ccc(Cn2cc(C(=O)c3ccc(N(C)C)nc3)c(=O)c3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one?
The InChIKey is WONGSNPIDZTZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-29(2)25-11-8-18(14-28-25)26(31)21-16-30(15-17-6-9-19(10-7-17)37-36-35-5)22-13-24(34-4)23(33-3)12-20(22)27(21)32/h6-14,16H,15H2,1-5H3.
What are the key properties of 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one?
3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one has a molecular weight of 521.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)pyridine-3-carbonyl]-6,7-dimethoxy-1-[(4-methylperoxysulfanylphenyl)methyl]quinolin-4-one is sourced from PubChem (CID 58810162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).