[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate

C20H22BrNO4 — CID 5290481

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate
SMILESO=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C20H22BrNO4/c21-15-6-7-18-14(10-15)11-16(20(24)26-18)19(23)25-12-13-4-3-9-22-8-2-1-5-17(13)22/h6-7,10-11,13,17H,1-5,8-9,12H2/t13-,17+/m0/s1
InChIKeyAITKOWBLVUPZPO-SUMWQHHRSA-N
MW420.30 g/mol
LogP3.98
Rot. Bonds3

About [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 5290481) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate
PubChem CID5290481
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate
SMILESO=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C20H22BrNO4/c21-15-6-7-18-14(10-15)11-16(20(24)26-18)19(23)25-12-13-4-3-9-22-8-2-1-5-17(13)22/h6-7,10-11,13,17H,1-5,8-9,12H2/t13-,17+/m0/s1
InChIKeyAITKOWBLVUPZPO-SUMWQHHRSA-N
XLogP3.98
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate with MolForge

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-oxochromene-3-carboxylate
CID 1241195
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
CID 1045850
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dimethylbenzoate
CID 11872087
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
CID 1246809
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 904969
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
CID 3096151

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate (CID 5290481) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate is O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is AITKOWBLVUPZPO-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H22BrNO4/c21-15-6-7-18-14(10-15)11-16(20(24)26-18)19(23)25-12-13-4-3-9-22-8-2-1-5-17(13)22/h6-7,10-11,13,17H,1-5,8-9,12H2/t13-,17+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 420.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 5290481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).