8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate

C19H19NO6 — CID 15309460

IUPAC8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)C=C[C@]2(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C19H19NO6/c1-25-18(24)20-10-8-14-11-15(21)7-9-19(14,16(20)22)17(23)26-12-13-5-3-2-4-6-13/h2-7,9,14H,8,10-12H2,1H3/t14-,19-/m1/s1
InChIKeyCVGWSFSLUURGGX-AUUYWEPGSA-N
MW357.36 g/mol
LogP1.86
Rot. Bonds3

About 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate

8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate (PubChem CID 15309460) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate.

Molecular Properties

Compound Name8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate
PubChem CID15309460
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)C=C[C@]2(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C19H19NO6/c1-25-18(24)20-10-8-14-11-15(21)7-9-19(14,16(20)22)17(23)26-12-13-5-3-2-4-6-13/h2-7,9,14H,8,10-12H2,1H3/t14-,19-/m1/s1
InChIKeyCVGWSFSLUURGGX-AUUYWEPGSA-N
XLogP1.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 44825789
1-Benzyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate
CID 15748136
3-Allyl 1-benzyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate
CID 53495096
Benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 58992989
3-O-benzyl 1-O-tert-butyl 2-oxo-3-phenylselanylpiperidine-1,3-dicarboxylate
CID 12087748
ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate
CID 102293744
Benzyl 11-(2-methoxy-2-oxoethyl)-1-oxo-2-azaspiro[5.5]undecane-2-carboxylate
CID 146163468
Diethyl 2-(1-((benzyloxy)carbonyl)piperidin-4-yl)-2-methylmalonate
CID 155818727
Benzyl 4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate
CID 10269578
Benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 10292516
1-O-benzyl 3-O-ethyl 3-fluoro-4-oxopiperidine-1,3-dicarboxylate
CID 105529509
methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
CID 11143897

Frequently Asked Questions

What is the IUPAC name of 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate?
The IUPAC name of 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate (CID 15309460) is 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate.
What is the SMILES notation for 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate?
The canonical SMILES for 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate is COC(=O)N1CC[C@@H]2CC(=O)C=C[C@]2(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate?
The InChIKey is CVGWSFSLUURGGX-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H19NO6/c1-25-18(24)20-10-8-14-11-15(21)7-9-19(14,16(20)22)17(23)26-12-13-5-3-2-4-6-13/h2-7,9,14H,8,10-12H2,1H3/t14-,19-/m1/s1.
What are the key properties of 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate?
8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate has a molecular weight of 357.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate is sourced from PubChem (CID 15309460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).