ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate

C23H20N2O6 — CID 68613148

IUPACethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(C(=O)N2Cc3ccccc3C2=O)c2c(OC)cc(OC)cc12
InChIInChI=1S/C23H20N2O6/c1-4-31-23(28)17-11-24-20(19-16(17)9-14(29-2)10-18(19)30-3)22(27)25-12-13-7-5-6-8-15(13)21(25)26/h5-11H,4,12H2,1-3H3
InChIKeyALCLYGNPJWAKRE-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.22
Rot. Bonds5

About ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate

ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate (PubChem CID 68613148) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate
PubChem CID68613148
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Nameethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(C(=O)N2Cc3ccccc3C2=O)c2c(OC)cc(OC)cc12
InChIInChI=1S/C23H20N2O6/c1-4-31-23(28)17-11-24-20(19-16(17)9-14(29-2)10-18(19)30-3)22(27)25-12-13-7-5-6-8-15(13)21(25)26/h5-11H,4,12H2,1-3H3
InChIKeyALCLYGNPJWAKRE-UHFFFAOYSA-N
XLogP3.22
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylic acid
CID 68613498
ethyl 15-methoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
CID 138970460
ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
CID 138970459
ethyl 4-[6-(2-ethoxyphenyl)-3-pyridinyl]-6,8-dimethoxyquinoline-3-carboxylate
CID 162645718
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
CID 159787544
2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one
CID 172726903
ethyl 8-amino-2-(3-methoxyphenyl)-1,7-naphthyridine-5-carboxylate
CID 71680298
ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate
CID 10018887
ethyl 5-methoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17),14-heptaene-11-carboxylate
CID 138970607
ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
CID 101264163
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 5-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate
CID 22831688

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate?
The IUPAC name of ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate (CID 68613148) is ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate is CCOC(=O)c1cnc(C(=O)N2Cc3ccccc3C2=O)c2c(OC)cc(OC)cc12.
What is the InChIKey of ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate?
The InChIKey is ALCLYGNPJWAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-4-31-23(28)17-11-24-20(19-16(17)9-14(29-2)10-18(19)30-3)22(27)25-12-13-7-5-6-8-15(13)21(25)26/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate?
ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate is sourced from PubChem (CID 68613148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).