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

C25H19IN2O4 — CID 23971557

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)Nc2ccc(I)cc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C25H19IN2O4/c1-28-23(25(31)32-15-21(29)27-18-13-11-17(26)12-14-18)22(16-7-3-2-4-8-16)19-9-5-6-10-20(19)24(28)30/h2-14H,15H2,1H3,(H,27,29)
InChIKeyAKJANCMUMSHZAC-UHFFFAOYSA-N
MW538.34 g/mol
LogP4.61
Rot. Bonds5

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

[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23971557) has the molecular formula C25H19IN2O4 and a molecular weight of 538.34 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23971557
Molecular FormulaC25H19IN2O4
Molecular Weight538.34 g/mol
Exact Mass538.04
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)Nc2ccc(I)cc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C25H19IN2O4/c1-28-23(25(31)32-15-21(29)27-18-13-11-17(26)12-14-18)22(16-7-3-2-4-8-16)19-9-5-6-10-20(19)24(28)30/h2-14H,15H2,1H3,(H,27,29)
InChIKeyAKJANCMUMSHZAC-UHFFFAOYSA-N
XLogP4.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802633
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[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-(2,3-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802577
[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744378
(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744608
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 25043741
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
2-methyl-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 15075780
diethyl 3-methyl-5-[[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 23802794
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773459

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23971557) is [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is Cn1c(C(=O)OCC(=O)Nc2ccc(I)cc2)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is AKJANCMUMSHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN2O4/c1-28-23(25(31)32-15-21(29)27-18-13-11-17(26)12-14-18)22(16-7-3-2-4-8-16)19-9-5-6-10-20(19)24(28)30/h2-14H,15H2,1H3,(H,27,29).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 538.34 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23971557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).