[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C27H24N2O4 — CID 23887973

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C27H24N2O4/c1-17-11-7-10-16-22(17)28-25(30)18(2)33-27(32)24-23(19-12-5-4-6-13-19)20-14-8-9-15-21(20)26(31)29(24)3/h4-16,18H,1-3H3,(H,28,30)
InChIKeyCKZJNMHIFKFNTR-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.70
Rot. Bonds5

About [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23887973) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23887973
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C27H24N2O4/c1-17-11-7-10-16-22(17)28-25(30)18(2)33-27(32)24-23(19-12-5-4-6-13-19)20-14-8-9-15-21(20)26(31)29(24)3/h4-16,18H,1-3H3,(H,28,30)
InChIKeyCKZJNMHIFKFNTR-UHFFFAOYSA-N
XLogP4.70
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971978
[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23999816
[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23831925
[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
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 25039818
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802577
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
[1-(2,3-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774198
(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774021
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23803301
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23887973) is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is Cc1ccccc1NC(=O)C(C)OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is CKZJNMHIFKFNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-17-11-7-10-16-22(17)28-25(30)18(2)33-27(32)24-23(19-12-5-4-6-13-19)20-14-8-9-15-21(20)26(31)29(24)3/h4-16,18H,1-3H3,(H,28,30).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23887973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).