1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one

C45H31Cl3N4O5 — CID 159979486

IUPAC1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one
SMILESCOc1ccc(C(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C23H17ClN2O3.C22H14Cl2N2O2/c1-29-21-10-9-16(12-25-21)22(27)19-14-26(13-15-5-4-6-17(24)11-15)20-8-3-2-7-18(20)23(19)28;23-16-5-3-4-14(10-16)12-26-13-18(21(27)15-8-9-20(24)25-11-15)22(28)17-6-1-2-7-19(17)26/h2-12,14H,13H2,1H3;1-11,13H,12H2
InChIKeyOFONSNYBSHIDMG-UHFFFAOYSA-N
MW814.13 g/mol
LogP9.32
Rot. Bonds9

About 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one

1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one (PubChem CID 159979486) has the molecular formula C45H31Cl3N4O5 and a molecular weight of 814.13 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one
PubChem CID159979486
Molecular FormulaC45H31Cl3N4O5
Molecular Weight814.13 g/mol
Exact Mass812.14
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one
SMILESCOc1ccc(C(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C23H17ClN2O3.C22H14Cl2N2O2/c1-29-21-10-9-16(12-25-21)22(27)19-14-26(13-15-5-4-6-17(24)11-15)20-8-3-2-7-18(20)23(19)28;23-16-5-3-4-14(10-16)12-26-13-18(21(27)15-8-9-20(24)25-11-15)22(28)17-6-1-2-7-19(17)26/h2-12,14H,13H2,1H3;1-11,13H,12H2
InChIKeyOFONSNYBSHIDMG-UHFFFAOYSA-N
XLogP9.32
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.13
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
3-[6-(dimethylamino)pyridine-3-carbonyl]-1-[(3-methylphenyl)methyl]quinolin-4-one
CID 143465593
6-methoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136065
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
(3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one
CID 143465513
6-fluoro-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136066
1-[(6-bromo-2-pyridinyl)methyl]-3-(4-chloro-3-methoxybenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 157468798
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one
CID 16731247
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
8-(3,4-dimethoxybenzoyl)-6-[(3-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2137053

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one (CID 159979486) is 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one is COc1ccc(C(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one?
The InChIKey is OFONSNYBSHIDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3.C22H14Cl2N2O2/c1-29-21-10-9-16(12-25-21)22(27)19-14-26(13-15-5-4-6-17(24)11-15)20-8-3-2-7-18(20)23(19)28;23-16-5-3-4-14(10-16)12-26-13-18(21(27)15-8-9-20(24)25-11-15)22(28)17-6-1-2-7-19(17)26/h2-12,14H,13H2,1H3;1-11,13H,12H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one?
1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one has a molecular weight of 814.13 g/mol, XLogP of 9.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one is sourced from PubChem (CID 159979486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).