[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

C30H29N3O5 — CID 23944256

IUPAC[1-(4-acetamidoanilino)-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)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C30H29N3O5/c1-5-25(28(35)32-22-16-14-21(15-17-22)31-19(3)34)38-30(37)27-26(20-12-10-18(2)11-13-20)23-8-6-7-9-24(23)29(36)33(27)4/h6-17,25H,5H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyDQSKEJCIIONTNV-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.05
Rot. Bonds7

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

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 23944256) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID23944256
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name[1-(4-acetamidoanilino)-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)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C30H29N3O5/c1-5-25(28(35)32-22-16-14-21(15-17-22)31-19(3)34)38-30(37)27-26(20-12-10-18(2)11-13-20)23-8-6-7-9-24(23)29(36)33(27)4/h6-17,25H,5H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyDQSKEJCIIONTNV-UHFFFAOYSA-N
XLogP5.05
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23803301
[1-(2,3-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774198
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23972270
[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-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23832079
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23745101
[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23888270
[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-[(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-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774021
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (CID 23944256) is [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-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)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is DQSKEJCIIONTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-5-25(28(35)32-22-16-14-21(15-17-22)31-19(3)34)38-30(37)27-26(20-12-10-18(2)11-13-20)23-8-6-7-9-24(23)29(36)33(27)4/h6-17,25H,5H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23944256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).