1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one

C40H32N4O4 — CID 161491228

IUPAC1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one
SMILESCc1cc(C(=O)c2c[nH]c3ccccc3c2=O)ccn1.Cc1cccc(Cn2cc(C(=O)c3ccnc(C)c3)c(=O)c3ccccc32)c1
InChIInChI=1S/C24H20N2O2.C16H12N2O2/c1-16-6-5-7-18(12-16)14-26-15-21(23(27)19-10-11-25-17(2)13-19)24(28)20-8-3-4-9-22(20)26;1-10-8-11(6-7-17-10)15(19)13-9-18-14-5-3-2-4-12(14)16(13)20/h3-13,15H,14H2,1-2H3;2-9H,1H3,(H,18,20)
InChIKeyWFQDNHKFXQYQPX-UHFFFAOYSA-N
MW632.72 g/mol
LogP6.76
Rot. Bonds6

About 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one

1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one (PubChem CID 161491228) has the molecular formula C40H32N4O4 and a molecular weight of 632.72 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one
PubChem CID161491228
Molecular FormulaC40H32N4O4
Molecular Weight632.72 g/mol
Exact Mass632.24
IUPAC Name1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one
SMILESCc1cc(C(=O)c2c[nH]c3ccccc3c2=O)ccn1.Cc1cccc(Cn2cc(C(=O)c3ccnc(C)c3)c(=O)c3ccccc32)c1
InChIInChI=1S/C24H20N2O2.C16H12N2O2/c1-16-6-5-7-18(12-16)14-26-15-21(23(27)19-10-11-25-17(2)13-19)24(28)20-8-3-4-9-22(20)26;1-10-8-11(6-7-17-10)15(19)13-9-18-14-5-3-2-4-12(14)16(13)20/h3-13,15H,14H2,1-2H3;2-9H,1H3,(H,18,20)
InChIKeyWFQDNHKFXQYQPX-UHFFFAOYSA-N
XLogP6.76
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one (CID 161491228) is 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one is Cc1cc(C(=O)c2c[nH]c3ccccc3c2=O)ccn1.Cc1cccc(Cn2cc(C(=O)c3ccnc(C)c3)c(=O)c3ccccc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one?
The InChIKey is WFQDNHKFXQYQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.C16H12N2O2/c1-16-6-5-7-18(12-16)14-26-15-21(23(27)19-10-11-25-17(2)13-19)24(28)20-8-3-4-9-22(20)26;1-10-8-11(6-7-17-10)15(19)13-9-18-14-5-3-2-4-12(14)16(13)20/h3-13,15H,14H2,1-2H3;2-9H,1H3,(H,18,20).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one?
1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one has a molecular weight of 632.72 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-(2-methylpyridine-4-carbonyl)quinolin-4-one;3-(2-methylpyridine-4-carbonyl)-1H-quinolin-4-one is sourced from PubChem (CID 161491228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).