dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate

C20H19NO5 — CID 12629574

IUPACdimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H19NO5/c1-25-19(23)15-9-8-13-10-11-21(12-16(13)17(15)20(24)26-2)18(22)14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3
InChIKeyARPAIEJEKXCHQV-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.46
Rot. Bonds3

About dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate

dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate (PubChem CID 12629574) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate
PubChem CID12629574
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namedimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H19NO5/c1-25-19(23)15-9-8-13-10-11-21(12-16(13)17(15)20(24)26-2)18(22)14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3
InChIKeyARPAIEJEKXCHQV-UHFFFAOYSA-N
XLogP2.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
dimethyl 9,10-dihydroanthracene-1,2-dicarboxylate
CID 102522835
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
CID 139914532
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
methyl 7-(4-chlorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate
CID 112535184
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate?
The IUPAC name of dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate (CID 12629574) is dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate?
The canonical SMILES for dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate is COC(=O)c1ccc2c(c1C(=O)OC)CN(C(=O)c1ccccc1)CC2.
What is the InChIKey of dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate?
The InChIKey is ARPAIEJEKXCHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-19(23)15-9-8-13-10-11-21(12-16(13)17(15)20(24)26-2)18(22)14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3.
What are the key properties of dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate?
dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzoyl-3,4-dihydro-1H-isoquinoline-7,8-dicarboxylate is sourced from PubChem (CID 12629574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).