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

C34H34N2O5 — CID 132850213

IUPAC2-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
SMILESCC1=CN2CCc3ccccc3[C@@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C34H34N2O5/c1-22-20-35-19-18-24-14-8-9-15-25(24)29(35)34(28(22)30(37)40-21-23-12-6-5-7-13-23)26-16-10-11-17-27(26)36(31(34)38)32(39)41-33(2,3)4/h5-17,20,28-29H,18-19,21H2,1-4H3/t28-,29+,34+/m0/s1
InChIKeyJZRNMVMYLFMFMU-BHZGVWCHSA-N
MW550.66 g/mol
LogP6.08
Rot. Bonds3

About 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

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 (PubChem CID 132850213) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID132850213
Molecular FormulaC34H34N2O5
Molecular Weight550.66 g/mol
Exact Mass550.25
IUPAC Name2-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
SMILESCC1=CN2CCc3ccccc3[C@@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C34H34N2O5/c1-22-20-35-19-18-24-14-8-9-15-25(24)29(35)34(28(22)30(37)40-21-23-12-6-5-7-13-23)26-16-10-11-17-27(26)36(31(34)38)32(39)41-33(2,3)4/h5-17,20,28-29H,18-19,21H2,1-4H3/t28-,29+,34+/m0/s1
InChIKeyJZRNMVMYLFMFMU-BHZGVWCHSA-N
XLogP6.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate
CID 132850212
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CN2CCc3ccccc3[C@@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JZRNMVMYLFMFMU-BHZGVWCHSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-22-20-35-19-18-24-14-8-9-15-25(24)29(35)34(28(22)30(37)40-21-23-12-6-5-7-13-23)26-16-10-11-17-27(26)36(31(34)38)32(39)41-33(2,3)4/h5-17,20,28-29H,18-19,21H2,1-4H3/t28-,29+,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 550.66 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132850213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).