[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C25H20ClN3O4 — CID 23831848

IUPAC[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccnc1
InChIInChI=1S/C25H20ClN3O4/c1-15(23(30)28-18-6-5-13-27-14-18)33-25(32)22-21(16-9-11-17(26)12-10-16)19-7-3-4-8-20(19)24(31)29(22)2/h3-15H,1-2H3,(H,28,30)
InChIKeyCPLHONGMZYCBQZ-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.44
Rot. Bonds5

About [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23831848) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID23831848
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccnc1
InChIInChI=1S/C25H20ClN3O4/c1-15(23(30)28-18-6-5-13-27-14-18)33-25(32)22-21(16-9-11-17(26)12-10-16)19-7-3-4-8-20(19)24(31)29(22)2/h3-15H,1-2H3,(H,28,30)
InChIKeyCPLHONGMZYCBQZ-UHFFFAOYSA-N
XLogP4.44
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate with MolForge

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
[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-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23999816
[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23832070
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 25039818
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23745101
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[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
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23888270

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23831848) is [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is CC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccnc1.
What is the InChIKey of [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is CPLHONGMZYCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-15(23(30)28-18-6-5-13-27-14-18)33-25(32)22-21(16-9-11-17(26)12-10-16)19-7-3-4-8-20(19)24(31)29(22)2/h3-15H,1-2H3,(H,28,30).
What are the key properties of [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 461.91 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23831848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).