dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate

C20H23NO6 — CID 139185766

IUPACdimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)CC1=C[C@@H]2c3ccccc3CCN2C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H23NO6/c1-4-27-17(22)12-14-11-16-15-8-6-5-7-13(15)9-10-21(16)20(14,18(23)25-2)19(24)26-3/h5-8,11,16H,4,9-10,12H2,1-3H3/t16-/m1/s1
InChIKeyMECVNQWRZZBOFT-MRXNPFEDSA-N
MW373.41 g/mol
LogP1.56
Rot. Bonds5

About dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate

dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate (PubChem CID 139185766) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate
PubChem CID139185766
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namedimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)CC1=C[C@@H]2c3ccccc3CCN2C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H23NO6/c1-4-27-17(22)12-14-11-16-15-8-6-5-7-13(15)9-10-21(16)20(14,18(23)25-2)19(24)26-3/h5-8,11,16H,4,9-10,12H2,1-3H3/t16-/m1/s1
InChIKeyMECVNQWRZZBOFT-MRXNPFEDSA-N
XLogP1.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.56
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-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

diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate
CID 162400368
ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274624
ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134337092
diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
CID 122203040
ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 10948104
ethyl 2-(7-carbamoyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)acetate
CID 67811989
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
CID 42710564
ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699
methyl (1R)-1-amino-2,3-dihydroindene-1-carboxylate
CID 67850264

Frequently Asked Questions

What is the IUPAC name of dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate?
The IUPAC name of dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate (CID 139185766) is dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate?
The canonical SMILES for dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate is CCOC(=O)CC1=C[C@@H]2c3ccccc3CCN2C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate?
The InChIKey is MECVNQWRZZBOFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO6/c1-4-27-17(22)12-14-11-16-15-8-6-5-7-13(15)9-10-21(16)20(14,18(23)25-2)19(24)26-3/h5-8,11,16H,4,9-10,12H2,1-3H3/t16-/m1/s1.
What are the key properties of dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate?
dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate is sourced from PubChem (CID 139185766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).