tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate

C27H28N2O4Se — CID 11306984

IUPACtert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-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)[Se]c1ccccc1)N1C(=O)CCC[C@H]21
InChIInChI=1S/C27H28N2O4Se/c1-27(2,3)33-26(32)29-20-13-8-7-12-18(20)19-16-22(25(31)34-17-10-5-4-6-11-17)28-21(24(19)29)14-9-15-23(28)30/h4-8,10-13,21-22H,9,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyNLNRYNGSCBOZAX-YADHBBJMSA-N
MW523.49 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate

tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate (PubChem CID 11306984) has the molecular formula C27H28N2O4Se and a molecular weight of 523.49 g/mol. Its IUPAC name is tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
PubChem CID11306984
Molecular FormulaC27H28N2O4Se
Molecular Weight523.49 g/mol
Exact Mass524.12
IUPAC Nametert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-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)[Se]c1ccccc1)N1C(=O)CCC[C@H]21
InChIInChI=1S/C27H28N2O4Se/c1-27(2,3)33-26(32)29-20-13-8-7-12-18(20)19-16-22(25(31)34-17-10-5-4-6-11-17)28-21(24(19)29)14-9-15-23(28)30/h4-8,10-13,21-22H,9,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyNLNRYNGSCBOZAX-YADHBBJMSA-N
XLogP3.96
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The IUPAC name of tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate (CID 11306984) is tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate.
What is the SMILES notation for tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The canonical SMILES for tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-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)[Se]c1ccccc1)N1C(=O)CCC[C@H]21.
What is the InChIKey of tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The InChIKey is NLNRYNGSCBOZAX-YADHBBJMSA-N. The full InChI is InChI=1S/C27H28N2O4Se/c1-27(2,3)33-26(32)29-20-13-8-7-12-18(20)19-16-22(25(31)34-17-10-5-4-6-11-17)28-21(24(19)29)14-9-15-23(28)30/h4-8,10-13,21-22H,9,14-16H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate has a molecular weight of 523.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,12bR)-4-oxo-6-phenylselanylcarbonyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate is sourced from PubChem (CID 11306984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).