[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

C30H30N2O6 — CID 23972270

IUPAC[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccc(C)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C30H30N2O6/c1-6-24(28(33)31-23-17-20(36-4)15-16-25(23)37-5)38-30(35)27-26(19-13-11-18(2)12-14-19)21-9-7-8-10-22(21)29(34)32(27)3/h7-17,24H,6H2,1-5H3,(H,31,33)
InChIKeyMEABNJXQUZXQTQ-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.11
Rot. Bonds8

About [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 23972270) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID23972270
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccc(C)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C30H30N2O6/c1-6-24(28(33)31-23-17-20(36-4)15-16-25(23)37-5)38-30(35)27-26(19-13-11-18(2)12-14-19)21-9-7-8-10-22(21)29(34)32(27)3/h7-17,24H,6H2,1-5H3,(H,31,33)
InChIKeyMEABNJXQUZXQTQ-UHFFFAOYSA-N
XLogP5.11
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944256
[1-(2,3-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774198
[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23832079
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23803301
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773459
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23745101
[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23832070
3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid
CID 23888274
[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23860376
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23745134
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971978
(2R)-N-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 28565428

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (CID 23972270) is [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is CCC(OC(=O)c1c(-c2ccc(C)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is MEABNJXQUZXQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-6-24(28(33)31-23-17-20(36-4)15-16-25(23)37-5)38-30(35)27-26(19-13-11-18(2)12-14-19)21-9-7-8-10-22(21)29(34)32(27)3/h7-17,24H,6H2,1-5H3,(H,31,33).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23972270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).