[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C25H21N3O4 — CID 23744378

IUPAC[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)nc1
InChIInChI=1S/C25H21N3O4/c1-16-12-13-20(26-14-16)27-21(29)15-32-25(31)23-22(17-8-4-3-5-9-17)18-10-6-7-11-19(18)24(30)28(23)2/h3-14H,15H2,1-2H3,(H,26,27,29)
InChIKeyZRJPPQQRSBXLJO-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.70
Rot. Bonds5

About [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23744378) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23744378
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)nc1
InChIInChI=1S/C25H21N3O4/c1-16-12-13-20(26-14-16)27-21(29)15-32-25(31)23-22(17-8-4-3-5-9-17)18-10-6-7-11-19(18)24(30)28(23)2/h3-14H,15H2,1-2H3,(H,26,27,29)
InChIKeyZRJPPQQRSBXLJO-UHFFFAOYSA-N
XLogP3.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802577
[2-(benzylamino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23859972
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802633
diethyl 3-methyl-5-[[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 23802794
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 25043741
[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23887606
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971616
(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744608
[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23999816

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23744378) is [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)nc1.
What is the InChIKey of [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is ZRJPPQQRSBXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-12-13-20(26-14-16)27-21(29)15-32-25(31)23-22(17-8-4-3-5-9-17)18-10-6-7-11-19(18)24(30)28(23)2/h3-14H,15H2,1-2H3,(H,26,27,29).
What are the key properties of [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23744378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).