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

C25H37N2O2+ — CID 15102329

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CC[N@@+]1(C)CC[C@H](C(C)(C)C)C[C@@H]21
InChIInChI=1S/C25H37N2O2/c1-24(2,3)17-12-14-27(7)15-13-19-18-10-8-9-11-20(18)26(22(19)21(27)16-17)23(28)29-25(4,5)6/h8-11,17,21H,12-16H2,1-7H3/q+1/t17-,21-,27+/m0/s1
InChIKeyURGSZUHHJWMIME-SJQPRBQBSA-N
MW397.58 g/mol
LogP5.92
Rot. Bonds

About 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

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 (PubChem CID 15102329) has the molecular formula C25H37N2O2+ and a molecular weight of 397.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID15102329
Molecular FormulaC25H37N2O2+
Molecular Weight397.58 g/mol
Exact Mass397.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CC[N@@+]1(C)CC[C@H](C(C)(C)C)C[C@@H]21
InChIInChI=1S/C25H37N2O2/c1-24(2,3)17-12-14-27(7)15-13-19-18-10-8-9-11-20(18)26(22(19)21(27)16-17)23(28)29-25(4,5)6/h8-11,17,21H,12-16H2,1-7H3/q+1/t17-,21-,27+/m0/s1
InChIKeyURGSZUHHJWMIME-SJQPRBQBSA-N
XLogP5.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 101484626
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 11537930
11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate
CID 56946779
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 (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 73055227
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 11306984
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
11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate
CID 56946778
tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
CID 102493595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CC[N@@+]1(C)CC[C@H](C(C)(C)C)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is URGSZUHHJWMIME-SJQPRBQBSA-N. The full InChI is InChI=1S/C25H37N2O2/c1-24(2,3)17-12-14-27(7)15-13-19-18-10-8-9-11-20(18)26(22(19)21(27)16-17)23(28)29-25(4,5)6/h8-11,17,21H,12-16H2,1-7H3/q+1/t17-,21-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 397.58 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15102329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).