dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate

C19H20N2O4 — CID 14947731

IUPACdimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
SMILESCOC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2[C@@H](C(=O)OC)C1
InChIInChI=1S/C19H20N2O4/c1-24-18(22)11-9-14(19(23)25-2)17-16-13(7-8-21(17)10-11)12-5-3-4-6-15(12)20-16/h3-6,10,14,17,20H,7-9H2,1-2H3/t14-,17-/m0/s1
InChIKeyUHTFXKMYNJOYIY-YOEHRIQHSA-N
MW340.38 g/mol
LogP2.32
Rot. Bonds2

About dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate

dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate (PubChem CID 14947731) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
PubChem CID14947731
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namedimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
SMILESCOC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2[C@@H](C(=O)OC)C1
InChIInChI=1S/C19H20N2O4/c1-24-18(22)11-9-14(19(23)25-2)17-16-13(7-8-21(17)10-11)12-5-3-4-6-15(12)20-16/h3-6,10,14,17,20H,7-9H2,1-2H3/t14-,17-/m0/s1
InChIKeyUHTFXKMYNJOYIY-YOEHRIQHSA-N
XLogP2.32
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate with MolForge

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Related Compounds

methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
CID 163117096
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160
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 (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10927955
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 14218278
methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
CID 10970571
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate (CID 14947731) is dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate is COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate?
The InChIKey is UHTFXKMYNJOYIY-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-18(22)11-9-14(19(23)25-2)17-16-13(7-8-21(17)10-11)12-5-3-4-6-15(12)20-16/h3-6,10,14,17,20H,7-9H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate?
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate is sourced from PubChem (CID 14947731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).