tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate

C21H24N2O4 — CID 11537930

IUPACtert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H](C=O)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H24N2O4/c1-21(2,3)27-20(26)23-16-8-5-4-7-14(16)15-11-13(12-24)22-17(19(15)23)9-6-10-18(22)25/h4-5,7-8,12-13,17H,6,9-11H2,1-3H3/t13-,17+/m1/s1
InChIKeyFEURIUACAZQEPN-DYVFJYSZSA-N
MW368.43 g/mol
LogP3.60
Rot. Bonds1

About tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate

tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate (PubChem CID 11537930) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
PubChem CID11537930
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nametert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H](C=O)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H24N2O4/c1-21(2,3)27-20(26)23-16-8-5-4-7-14(16)15-11-13(12-24)22-17(19(15)23)9-6-10-18(22)25/h4-5,7-8,12-13,17H,6,9-11H2,1-3H3/t13-,17+/m1/s1
InChIKeyFEURIUACAZQEPN-DYVFJYSZSA-N
XLogP3.60
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 11306984
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate
CID 45103025
tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
CID 25212916
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 73055227
tert-butyl (2S,5R,12bS)-2-tert-butyl-5-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-12-carboxylate
CID 15102329
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
CID 59052066
(6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
CID 57402863
tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
CID 73055229

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The IUPAC name of tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate (CID 11537930) is tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate.
What is the SMILES notation for tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The canonical SMILES for tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H](C=O)N1C(=O)CCC[C@@H]21.
What is the InChIKey of tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The InChIKey is FEURIUACAZQEPN-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2,3)27-20(26)23-16-8-5-4-7-14(16)15-11-13(12-24)22-17(19(15)23)9-6-10-18(22)25/h4-5,7-8,12-13,17H,6,9-11H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate is sourced from PubChem (CID 11537930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).