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

C17H21Cl2NO2 — CID 11905182

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2NO2/c18-13-6-7-14(15(19)10-13)17(21)22-11-12-4-3-9-20-8-2-1-5-16(12)20/h6-7,10,12,16H,1-5,8-9,11H2/t12-,16+/m0/s1
InChIKeyCCLSTXKOTBCBIO-BLLLJJGKSA-N
MW342.27 g/mol
LogP4.41
Rot. Bonds3

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

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate (PubChem CID 11905182) has the molecular formula C17H21Cl2NO2 and a molecular weight of 342.27 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
PubChem CID11905182
Molecular FormulaC17H21Cl2NO2
Molecular Weight342.27 g/mol
Exact Mass341.09
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2NO2/c18-13-6-7-14(15(19)10-13)17(21)22-11-12-4-3-9-20-8-2-1-5-16(12)20/h6-7,10,12,16H,1-5,8-9,11H2/t12-,16+/m0/s1
InChIKeyCCLSTXKOTBCBIO-BLLLJJGKSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dimethylbenzoate
CID 11872087
[(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-hydroxybenzoate
CID 11915168
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate
CID 7310623
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
CID 3096151
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
CID 11874209
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
CID 10906753
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenyl)sulfanylpropanoate
CID 11003112
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-oxochromene-3-carboxylate
CID 1241195
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate
CID 3463214

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 2,4-dichlorobenzoate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate (CID 11905182) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate is O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate?
The InChIKey is CCLSTXKOTBCBIO-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H21Cl2NO2/c18-13-6-7-14(15(19)10-13)17(21)22-11-12-4-3-9-20-8-2-1-5-16(12)20/h6-7,10,12,16H,1-5,8-9,11H2/t12-,16+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 342.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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 2,4-dichlorobenzoate is sourced from PubChem (CID 11905182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).