[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C27H24N2O5 — CID 23802631

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)cc1
InChIInChI=1S/C27H24N2O5/c1-3-33-20-15-13-19(14-16-20)28-23(30)17-34-27(32)25-24(18-9-5-4-6-10-18)21-11-7-8-12-22(21)26(31)29(25)2/h4-16H,3,17H2,1-2H3,(H,28,30)
InChIKeyFCOVLVVXONFPFI-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.40
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23802631) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23802631
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)cc1
InChIInChI=1S/C27H24N2O5/c1-3-33-20-15-13-19(14-16-20)28-23(30)17-34-27(32)25-24(18-9-5-4-6-10-18)21-11-7-8-12-22(21)26(31)29(25)2/h4-16H,3,17H2,1-2H3,(H,28,30)
InChIKeyFCOVLVVXONFPFI-UHFFFAOYSA-N
XLogP4.40
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802633
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606
[2-(benzylamino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23859972
[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744378
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802577
(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744608
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773459
diethyl 3-methyl-5-[[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 23802794
[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483
3-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860632
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133676

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23802631) is [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is FCOVLVVXONFPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-33-20-15-13-19(14-16-20)28-23(30)17-34-27(32)25-24(18-9-5-4-6-10-18)21-11-7-8-12-22(21)26(31)29(25)2/h4-16H,3,17H2,1-2H3,(H,28,30).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23802631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).