3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid

C25H32N2O5 — CID 11719134

IUPAC3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid
SMILESCC[C@@]1(CCC(=O)O)CCC(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@H]21
InChIInChI=1S/C25H32N2O5/c1-5-25(14-11-20(29)30)13-10-19(28)26-15-12-17-16-8-6-7-9-18(16)27(21(17)22(25)26)23(31)32-24(2,3)4/h6-9,22H,5,10-15H2,1-4H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyZIOHDZMAPOLZEM-DHLKQENFSA-N
MW440.54 g/mol
LogP4.91
Rot. Bonds4

About 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid

3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid (PubChem CID 11719134) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid
PubChem CID11719134
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid
SMILESCC[C@@]1(CCC(=O)O)CCC(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@H]21
InChIInChI=1S/C25H32N2O5/c1-5-25(14-11-20(29)30)13-10-19(28)26-15-12-17-16-8-6-7-9-18(16)27(21(17)22(25)26)23(31)32-24(2,3)4/h6-9,22H,5,10-15H2,1-4H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyZIOHDZMAPOLZEM-DHLKQENFSA-N
XLogP4.91
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid with MolForge

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Related Compounds

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
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
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
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
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
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one
CID 100999689
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
3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
CID 70534301
tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 11537930
ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
CID 101179339

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid (CID 11719134) is 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid is CC[C@@]1(CCC(=O)O)CCC(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@H]21.
What is the InChIKey of 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid?
The InChIKey is ZIOHDZMAPOLZEM-DHLKQENFSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-5-25(14-11-20(29)30)13-10-19(28)26-15-12-17-16-8-6-7-9-18(16)27(21(17)22(25)26)23(31)32-24(2,3)4/h6-9,22H,5,10-15H2,1-4H3,(H,29,30)/t22-,25-/m0/s1.
What are the key properties of 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid?
3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid has a molecular weight of 440.54 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid is sourced from PubChem (CID 11719134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).