[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C30H23ClN2O4 — CID 23773886

IUPAC[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C30H23ClN2O4/c1-18(28(34)32-23-16-13-19-7-3-4-8-21(19)17-23)37-30(36)27-26(20-11-14-22(31)15-12-20)24-9-5-6-10-25(24)29(35)33(27)2/h3-18H,1-2H3,(H,32,34)
InChIKeyNWYPQQPAANHNCI-UHFFFAOYSA-N
MW510.98 g/mol
LogP6.20
Rot. Bonds5

About [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23773886) has the molecular formula C30H23ClN2O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID23773886
Molecular FormulaC30H23ClN2O4
Molecular Weight510.98 g/mol
Exact Mass510.13
IUPAC Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C30H23ClN2O4/c1-18(28(34)32-23-16-13-19-7-3-4-8-21(19)17-23)37-30(36)27-26(20-11-14-22(31)15-12-20)24-9-5-6-10-25(24)29(35)33(27)2/h3-18H,1-2H3,(H,32,34)
InChIKeyNWYPQQPAANHNCI-UHFFFAOYSA-N
XLogP6.20
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971978
[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23832079
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23887973
[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23832070
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944256
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23999816
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23888119
[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-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 25039818
[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944039

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23773886) is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is CC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is NWYPQQPAANHNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O4/c1-18(28(34)32-23-16-13-19-7-3-4-8-21(19)17-23)37-30(36)27-26(20-11-14-22(31)15-12-20)24-9-5-6-10-25(24)29(35)33(27)2/h3-18H,1-2H3,(H,32,34).
What are the key properties of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 510.98 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23773886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).