3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid

C21H17N3O6 — CID 77107330

IUPAC3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid
SMILESCOc1ccc(Cn2c(=O)n(C)c3c4cc(C(=O)O)c(C(=O)O)cc4ncc32)cc1
InChIInChI=1S/C21H17N3O6/c1-23-18-15-7-13(19(25)26)14(20(27)28)8-16(15)22-9-17(18)24(21(23)29)10-11-3-5-12(30-2)6-4-11/h3-9H,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyYJZHTENIWCTJPN-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.34
Rot. Bonds5

About 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid

3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid (PubChem CID 77107330) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid
PubChem CID77107330
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid
SMILESCOc1ccc(Cn2c(=O)n(C)c3c4cc(C(=O)O)c(C(=O)O)cc4ncc32)cc1
InChIInChI=1S/C21H17N3O6/c1-23-18-15-7-13(19(25)26)14(20(27)28)8-16(15)22-9-17(18)24(21(23)29)10-11-3-5-12(30-2)6-4-11/h3-9H,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyYJZHTENIWCTJPN-UHFFFAOYSA-N
XLogP2.34
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid (CID 77107330) is 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid is COc1ccc(Cn2c(=O)n(C)c3c4cc(C(=O)O)c(C(=O)O)cc4ncc32)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid?
The InChIKey is YJZHTENIWCTJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-23-18-15-7-13(19(25)26)14(20(27)28)8-16(15)22-9-17(18)24(21(23)29)10-11-3-5-12(30-2)6-4-11/h3-9H,10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid?
3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid has a molecular weight of 407.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid is sourced from PubChem (CID 77107330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).