[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate

C17H24ClN2O2+ — CID 7290179

IUPAC[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C17H23ClN2O2/c18-14-6-8-15(9-7-14)19-17(21)22-12-13-4-3-11-20-10-2-1-5-16(13)20/h6-9,13,16H,1-5,10-12H2,(H,19,21)/p+1/t13-,16+/m1/s1
InChIKeyGRDMMPXVOYPCJQ-CJNGLKHVSA-O
MW323.84 g/mol
LogP2.74
Rot. Bonds3

About [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate

[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate (PubChem CID 7290179) has the molecular formula C17H24ClN2O2+ and a molecular weight of 323.84 g/mol. Its IUPAC name is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
PubChem CID7290179
Molecular FormulaC17H24ClN2O2+
Molecular Weight323.84 g/mol
Exact Mass323.15
IUPAC Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C17H23ClN2O2/c18-14-6-8-15(9-7-14)19-17(21)22-12-13-4-3-11-20-10-2-1-5-16(13)20/h6-9,13,16H,1-5,10-12H2,(H,19,21)/p+1/t13-,16+/m1/s1
InChIKeyGRDMMPXVOYPCJQ-CJNGLKHVSA-O
XLogP2.74
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
CID 11871214
1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-ylmethyl N-(4-chlorophenoxy)sulfonylcarbamate
CID 4184658
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(2-fluorophenyl)carbamate
CID 7235948
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
[2-(aminomethyl)cyclohexyl] N-(4-chlorophenyl)carbamate
CID 79337964
[(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)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
CID 11874171
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 6942190
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate
CID 11860627
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
CID 11909239

Frequently Asked Questions

What is the IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate?
The IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate (CID 7290179) is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OC[C@H]1CCC[NH+]2CCCC[C@@H]12.
What is the InChIKey of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate?
The InChIKey is GRDMMPXVOYPCJQ-CJNGLKHVSA-O. The full InChI is InChI=1S/C17H23ClN2O2/c18-14-6-8-15(9-7-14)19-17(21)22-12-13-4-3-11-20-10-2-1-5-16(13)20/h6-9,13,16H,1-5,10-12H2,(H,19,21)/p+1/t13-,16+/m1/s1.
What are the key properties of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate?
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate has a molecular weight of 323.84 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 7290179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).