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

C20H22N2O3 — CID 11858815

IUPACtert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCN1C(=O)C=CC[C@H]21
InChIInChI=1S/C20H22N2O3/c1-20(2,3)25-19(24)22-15-8-5-4-7-13(15)14-11-12-21-16(18(14)22)9-6-10-17(21)23/h4-8,10,16H,9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyBDCJOZWHZGIMDK-MRXNPFEDSA-N
MW338.41 g/mol
LogP3.81
Rot. Bonds

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

tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate (PubChem CID 11858815) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate
PubChem CID11858815
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nametert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCN1C(=O)C=CC[C@H]21
InChIInChI=1S/C20H22N2O3/c1-20(2,3)25-19(24)22-15-8-5-4-7-13(15)14-11-12-21-16(18(14)22)9-6-10-17(21)23/h4-8,10,16H,9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyBDCJOZWHZGIMDK-MRXNPFEDSA-N
XLogP3.81
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate?
The IUPAC name of tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate (CID 11858815) is tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate.
What is the SMILES notation for tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate?
The canonical SMILES for tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CCN1C(=O)C=CC[C@H]21.
What is the InChIKey of tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate?
The InChIKey is BDCJOZWHZGIMDK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2,3)25-19(24)22-15-8-5-4-7-13(15)14-11-12-21-16(18(14)22)9-6-10-17(21)23/h4-8,10,16H,9,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate?
tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (12bR)-4-oxo-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizine-12-carboxylate is sourced from PubChem (CID 11858815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).