6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one

C27H25NO6S — CID 53324668

IUPAC6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIInChI=1S/C27H25NO6S/c1-17-5-9-19(10-6-17)26(29)22-16-28(15-18-7-11-20(12-8-18)35(4,31)32)23-14-25(34-3)24(33-2)13-21(23)27(22)30/h5-14,16H,15H2,1-4H3
InChIKeySCUVRHVOASMTJT-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.01
Rot. Bonds7

About 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one

6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one (PubChem CID 53324668) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one
PubChem CID53324668
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIInChI=1S/C27H25NO6S/c1-17-5-9-19(10-6-17)26(29)22-16-28(15-18-7-11-20(12-8-18)35(4,31)32)23-14-25(34-3)24(33-2)13-21(23)27(22)30/h5-14,16H,15H2,1-4H3
InChIKeySCUVRHVOASMTJT-UHFFFAOYSA-N
XLogP4.01
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one?
The IUPAC name of 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one (CID 53324668) is 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one?
The canonical SMILES for 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one is COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(S(C)(=O)=O)cc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one?
The InChIKey is SCUVRHVOASMTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-17-5-9-19(10-6-17)26(29)22-16-28(15-18-7-11-20(12-8-18)35(4,31)32)23-14-25(34-3)24(33-2)13-21(23)27(22)30/h5-14,16H,15H2,1-4H3.
What are the key properties of 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one?
6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one has a molecular weight of 491.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylsulfonylphenyl)methyl]quinolin-4-one is sourced from PubChem (CID 53324668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).