methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate

C25H20N2O4 — CID 50840884

IUPACmethyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(ccc(=O)n3Cc3ccccc3)c2)c1
InChIInChI=1S/C25H20N2O4/c1-31-25(30)20-8-5-9-21(15-20)26-24(29)19-10-12-22-18(14-19)11-13-23(28)27(22)16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,29)
InChIKeyYXQJLAZGWOSQDZ-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.09
Rot. Bonds5

About methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate

methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate (PubChem CID 50840884) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate
PubChem CID50840884
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Namemethyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(ccc(=O)n3Cc3ccccc3)c2)c1
InChIInChI=1S/C25H20N2O4/c1-31-25(30)20-8-5-9-21(15-20)26-24(29)19-10-12-22-18(14-19)11-13-23(28)27(22)16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,29)
InChIKeyYXQJLAZGWOSQDZ-UHFFFAOYSA-N
XLogP4.09
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 17232043
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
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methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate (CID 50840884) is methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(ccc(=O)n3Cc3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate?
The InChIKey is YXQJLAZGWOSQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-31-25(30)20-8-5-9-21(15-20)26-24(29)19-10-12-22-18(14-19)11-13-23(28)27(22)16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,29).
What are the key properties of methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate?
methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate has a molecular weight of 412.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate is sourced from PubChem (CID 50840884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).