dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate

C27H22N2O5 — CID 1224618

IUPACdimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C27H22N2O5/c1-16-7-6-8-17(11-16)24-15-22(21-9-4-5-10-23(21)29-24)25(30)28-20-13-18(26(31)33-2)12-19(14-20)27(32)34-3/h4-15H,1-3H3,(H,28,30)
InChIKeyDLBFDKNCDAXKDM-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.04
Rot. Bonds5

About dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 1224618) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID1224618
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Namedimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C27H22N2O5/c1-16-7-6-8-17(11-16)24-15-22(21-9-4-5-10-23(21)29-24)25(30)28-20-13-18(26(31)33-2)12-19(14-20)27(32)34-3/h4-15H,1-3H3,(H,28,30)
InChIKeyDLBFDKNCDAXKDM-UHFFFAOYSA-N
XLogP5.04
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1291458
2-(3-methylphenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3596091
2-(3-methylphenyl)-N-(4-phenyldiazenylphenyl)quinoline-4-carboxamide
CID 4657048
dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19511697
2-(3-methylphenyl)-N-(5-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3595937
2-(3-methylphenyl)-N-(4-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3663866
2-(3-methylphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 5113014
N-(2-bromophenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4159405
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
N-(4-butan-2-ylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 3554541
N-(4-methoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1035332
N-(2-carbamoylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 2886854

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate (CID 1224618) is dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DLBFDKNCDAXKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-16-7-6-8-17(11-16)24-15-22(21-9-4-5-10-23(21)29-24)25(30)28-20-13-18(26(31)33-2)12-19(14-20)27(32)34-3/h4-15H,1-3H3,(H,28,30).
What are the key properties of dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 454.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1224618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).