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

C24H30N2O5 — CID 73055227

IUPACtert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
SMILESCCOC(=O)C[C@@H]1CC(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@@H]2C1
InChIInChI=1S/C24H30N2O5/c1-5-30-21(28)14-15-12-19-22-17(10-11-25(19)20(27)13-15)16-8-6-7-9-18(16)26(22)23(29)31-24(2,3)4/h6-9,15,19H,5,10-14H2,1-4H3/t15-,19-/m0/s1
InChIKeyWBBHGZXMODWHON-KXBFYZLASA-N
MW426.51 g/mol
LogP4.21
Rot. Bonds3

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

tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate (PubChem CID 73055227) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
PubChem CID73055227
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nametert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
SMILESCCOC(=O)C[C@@H]1CC(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@@H]2C1
InChIInChI=1S/C24H30N2O5/c1-5-30-21(28)14-15-12-19-22-17(10-11-25(19)20(27)13-15)16-8-6-7-9-18(16)26(22)23(29)31-24(2,3)4/h6-9,15,19H,5,10-14H2,1-4H3/t15-,19-/m0/s1
InChIKeyWBBHGZXMODWHON-KXBFYZLASA-N
XLogP4.21
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate.
What is the SMILES notation for tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The canonical SMILES for tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate is CCOC(=O)C[C@@H]1CC(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@@H]2C1.
What is the InChIKey of tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
The InChIKey is WBBHGZXMODWHON-KXBFYZLASA-N. The full InChI is InChI=1S/C24H30N2O5/c1-5-30-21(28)14-15-12-19-22-17(10-11-25(19)20(27)13-15)16-8-6-7-9-18(16)26(22)23(29)31-24(2,3)4/h6-9,15,19H,5,10-14H2,1-4H3/t15-,19-/m0/s1.
What are the key properties of tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate?
tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate is sourced from PubChem (CID 73055227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).