dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate

C21H22N2O4 — CID 10970571

IUPACdimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
SMILESCOC(=O)C(=CC1=CN2CCc3c([nH]c4ccccc34)C2CC1)C(=O)OC
InChIInChI=1S/C21H22N2O4/c1-26-20(24)16(21(25)27-2)11-13-7-8-18-19-15(9-10-23(18)12-13)14-5-3-4-6-17(14)22-19/h3-6,11-12,18,22H,7-10H2,1-2H3
InChIKeyWOVJSIVRLVLYCX-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.02
Rot. Bonds3

About dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate

dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate (PubChem CID 10970571) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
PubChem CID10970571
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namedimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
SMILESCOC(=O)C(=CC1=CN2CCc3c([nH]c4ccccc34)C2CC1)C(=O)OC
InChIInChI=1S/C21H22N2O4/c1-26-20(24)16(21(25)27-2)11-13-7-8-18-19-15(9-10-23(18)12-13)14-5-3-4-6-17(14)22-19/h3-6,11-12,18,22H,7-10H2,1-2H3
InChIKeyWOVJSIVRLVLYCX-UHFFFAOYSA-N
XLogP3.02
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate 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

methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 14104936
methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 102097540
methyl (Z)-2-[(3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
CID 130427206
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
CID 163117096

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate?
The IUPAC name of dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate (CID 10970571) is dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate is COC(=O)C(=CC1=CN2CCc3c([nH]c4ccccc34)C2CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate?
The InChIKey is WOVJSIVRLVLYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-20(24)16(21(25)27-2)11-13-7-8-18-19-15(9-10-23(18)12-13)14-5-3-4-6-17(14)22-19/h3-6,11-12,18,22H,7-10H2,1-2H3.
What are the key properties of dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate?
dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate has a molecular weight of 366.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate is sourced from PubChem (CID 10970571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).