methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate

C22H20N2O6 — CID 6263640

IUPACmethyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)/C=C/c2cccc(OC)c2OC)c(=O)c2ccccc12
InChIInChI=1S/C22H20N2O6/c1-28-18-10-6-7-14(20(18)29-2)11-12-19(25)23-24-13-17(22(27)30-3)15-8-4-5-9-16(15)21(24)26/h4-13H,1-3H3,(H,23,25)/b12-11+
InChIKeyZEGYBUYORGMQSU-VAWYXSNFSA-N
MW408.41 g/mol
LogP2.59
Rot. Bonds6

About methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate

methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate (PubChem CID 6263640) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate
PubChem CID6263640
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namemethyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)/C=C/c2cccc(OC)c2OC)c(=O)c2ccccc12
InChIInChI=1S/C22H20N2O6/c1-28-18-10-6-7-14(20(18)29-2)11-12-19(25)23-24-13-17(22(27)30-3)15-8-4-5-9-16(15)21(24)26/h4-13H,1-3H3,(H,23,25)/b12-11+
InChIKeyZEGYBUYORGMQSU-VAWYXSNFSA-N
XLogP2.59
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate (CID 6263640) is methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(NC(=O)/C=C/c2cccc(OC)c2OC)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is ZEGYBUYORGMQSU-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-18-10-6-7-14(20(18)29-2)11-12-19(25)23-24-13-17(22(27)30-3)15-8-4-5-9-16(15)21(24)26/h4-13H,1-3H3,(H,23,25)/b12-11+.
What are the key properties of methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate?
methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 6263640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).