[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C28H25ClN2O4 — CID 23971978

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C28H25ClN2O4/c1-16-9-10-17(2)23(15-16)30-26(32)18(3)35-28(34)25-24(19-11-13-20(29)14-12-19)21-7-5-6-8-22(21)27(33)31(25)4/h5-15,18H,1-4H3,(H,30,32)
InChIKeyGBBFFPQAIOWSDP-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.66
Rot. Bonds5

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23971978) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID23971978
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C28H25ClN2O4/c1-16-9-10-17(2)23(15-16)30-26(32)18(3)35-28(34)25-24(19-11-13-20(29)14-12-19)21-7-5-6-8-22(21)27(33)31(25)4/h5-15,18H,1-4H3,(H,30,32)
InChIKeyGBBFFPQAIOWSDP-UHFFFAOYSA-N
XLogP5.66
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate with MolForge

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23887973
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23999816
(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774021
[1-(2,3-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774198
[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-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23832079
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709757
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 25034891

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23971978) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c(=O)n2C)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is GBBFFPQAIOWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-16-9-10-17(2)23(15-16)30-26(32)18(3)35-28(34)25-24(19-11-13-20(29)14-12-19)21-7-5-6-8-22(21)27(33)31(25)4/h5-15,18H,1-4H3,(H,30,32).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 488.97 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23971978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).