ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate

C31H36N2O5 — CID 132850212

IUPACditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate
SMILESCC1=CN2CCc3ccccc3[C@@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O5/c1-19-18-32-17-16-20-12-8-9-13-21(20)25(32)31(24(19)26(34)37-29(2,3)4)22-14-10-11-15-23(22)33(27(31)35)28(36)38-30(5,6)7/h8-15,18,24-25H,16-17H2,1-7H3/t24-,25+,31+/m0/s1
InChIKeyGZJLBPZWNWIXBA-NVDQFQLTSA-N
MW516.64 g/mol
LogP5.68
Rot. Bonds1

About ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate

ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate (PubChem CID 132850212) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate
PubChem CID132850212
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Nameditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate
SMILESCC1=CN2CCc3ccccc3[C@@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O5/c1-19-18-32-17-16-20-12-8-9-13-21(20)25(32)31(24(19)26(34)37-29(2,3)4)22-14-10-11-15-23(22)33(27(31)35)28(36)38-30(5,6)7/h8-15,18,24-25H,16-17H2,1-7H3/t24-,25+,31+/m0/s1
InChIKeyGZJLBPZWNWIXBA-NVDQFQLTSA-N
XLogP5.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 1-O'-tert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate
CID 132850213
1-O'-tert-butyl 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
CID 102431276
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659953
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
CID 122380076
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
CID 132936879

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate (CID 132850212) is ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate is CC1=CN2CCc3ccccc3[C@@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate?
The InChIKey is GZJLBPZWNWIXBA-NVDQFQLTSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-19-18-32-17-16-20-12-8-9-13-21(20)25(32)31(24(19)26(34)37-29(2,3)4)22-14-10-11-15-23(22)33(27(31)35)28(36)38-30(5,6)7/h8-15,18,24-25H,16-17H2,1-7H3/t24-,25+,31+/m0/s1.
What are the key properties of ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate?
ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate is sourced from PubChem (CID 132850212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).