diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

C29H33NO6 — CID 162398917

IUPACdiethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)Cc1ccccc1/C=C1\CCN2Cc3ccccc3C(C(=O)OCC)(C(=O)OCC)C12
InChIInChI=1S/C29H33NO6/c1-4-34-25(31)18-21-12-8-7-11-20(21)17-22-15-16-30-19-23-13-9-10-14-24(23)29(26(22)30,27(32)35-5-2)28(33)36-6-3/h7-14,17,26H,4-6,15-16,18-19H2,1-3H3/b22-17+
InChIKeyUHDLYGRQSMNKFT-OQKWZONESA-N
MW491.58 g/mol
LogP3.83
Rot. Bonds8

About diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (PubChem CID 162398917) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.

Molecular Properties

Compound Namediethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
PubChem CID162398917
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Namediethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)Cc1ccccc1/C=C1\CCN2Cc3ccccc3C(C(=O)OCC)(C(=O)OCC)C12
InChIInChI=1S/C29H33NO6/c1-4-34-25(31)18-21-12-8-7-11-20(21)17-22-15-16-30-19-23-13-9-10-14-24(23)29(26(22)30,27(32)35-5-2)28(33)36-6-3/h7-14,17,26H,4-6,15-16,18-19H2,1-3H3/b22-17+
InChIKeyUHDLYGRQSMNKFT-OQKWZONESA-N
XLogP3.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398914
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 16641036
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
Dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
CID 25198744
diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
CID 122203042
dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate
CID 135011129
Ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
CID 135017800
ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 135017804
dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135020867
diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398913

Frequently Asked Questions

What is the IUPAC name of diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The IUPAC name of diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (CID 162398917) is diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.
What is the SMILES notation for diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The canonical SMILES for diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is CCOC(=O)Cc1ccccc1/C=C1\CCN2Cc3ccccc3C(C(=O)OCC)(C(=O)OCC)C12.
What is the InChIKey of diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The InChIKey is UHDLYGRQSMNKFT-OQKWZONESA-N. The full InChI is InChI=1S/C29H33NO6/c1-4-34-25(31)18-21-12-8-7-11-20(21)17-22-15-16-30-19-23-13-9-10-14-24(23)29(26(22)30,27(32)35-5-2)28(33)36-6-3/h7-14,17,26H,4-6,15-16,18-19H2,1-3H3/b22-17+.
What are the key properties of diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate has a molecular weight of 491.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is sourced from PubChem (CID 162398917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).