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

C26H23N3O4 — CID 23999816

IUPAC[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCc1ccnc(NC(=O)C(C)OC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C26H23N3O4/c1-16-13-14-27-21(15-16)28-24(30)17(2)33-26(32)23-22(18-9-5-4-6-10-18)19-11-7-8-12-20(19)25(31)29(23)3/h4-15,17H,1-3H3,(H,27,28,30)
InChIKeyAOFWXTVLQYXQMV-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.09
Rot. Bonds5

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

[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23999816) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23999816
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCc1ccnc(NC(=O)C(C)OC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C26H23N3O4/c1-16-13-14-27-21(15-16)28-24(30)17(2)33-26(32)23-22(18-9-5-4-6-10-18)19-11-7-8-12-20(19)25(31)29(23)3/h4-15,17H,1-3H3,(H,27,28,30)
InChIKeyAOFWXTVLQYXQMV-UHFFFAOYSA-N
XLogP4.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23745101
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23887973
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 25039818
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971978
[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-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
[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
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23803301
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774021
[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-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944256

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23999816) is [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is Cc1ccnc(NC(=O)C(C)OC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)c1.
What is the InChIKey of [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is AOFWXTVLQYXQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-13-14-27-21(15-16)28-24(30)17(2)33-26(32)23-22(18-9-5-4-6-10-18)19-11-7-8-12-20(19)25(31)29(23)3/h4-15,17H,1-3H3,(H,27,28,30).
What are the key properties of [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23999816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).