[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate

C20H18N2O4 — CID 4828784

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3ccccc3c(=O)[nH]2)cc1C
InChIInChI=1S/C20H18N2O4/c1-12-7-8-15(9-13(12)2)21-18(23)11-26-20(25)17-10-14-5-3-4-6-16(14)19(24)22-17/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLOHHQBGYFSRBLG-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.94
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 4828784) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID4828784
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3ccccc3c(=O)[nH]2)cc1C
InChIInChI=1S/C20H18N2O4/c1-12-7-8-15(9-13(12)2)21-18(23)11-26-20(25)17-10-14-5-3-4-6-16(14)19(24)22-17/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLOHHQBGYFSRBLG-UHFFFAOYSA-N
XLogP2.94
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 91647362
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 27269010
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23933463
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1H-indole-2-carboxylate
CID 7466205
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723461
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate (CID 4828784) is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc3ccccc3c(=O)[nH]2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is LOHHQBGYFSRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-7-8-15(9-13(12)2)21-18(23)11-26-20(25)17-10-14-5-3-4-6-16(14)19(24)22-17/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4828784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).