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

C16H23N2O3S+ — CID 7310737

IUPAC[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate
SMILESO=C(NC(=O)c1cccs1)OC[C@@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C16H22N2O3S/c19-15(14-7-4-10-22-14)17-16(20)21-11-12-5-3-9-18-8-2-1-6-13(12)18/h4,7,10,12-13H,1-3,5-6,8-9,11H2,(H,17,19,20)/p+1/t12-,13-/m0/s1
InChIKeyOYSBOQSTNMBOFY-STQMWFEESA-O
MW323.44 g/mol
LogP1.46
Rot. Bonds3

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

[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate (PubChem CID 7310737) has the molecular formula C16H23N2O3S+ and a molecular weight of 323.44 g/mol. Its IUPAC name is [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate.

Molecular Properties

Compound Name[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate
PubChem CID7310737
Molecular FormulaC16H23N2O3S+
Molecular Weight323.44 g/mol
Exact Mass323.14
IUPAC Name[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate
SMILESO=C(NC(=O)c1cccs1)OC[C@@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C16H22N2O3S/c19-15(14-7-4-10-22-14)17-16(20)21-11-12-5-3-9-18-8-2-1-6-13(12)18/h4,7,10,12-13H,1-3,5-6,8-9,11H2,(H,17,19,20)/p+1/t12-,13-/m0/s1
InChIKeyOYSBOQSTNMBOFY-STQMWFEESA-O
XLogP1.46
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
N-[2-[cyclohexyl(methyl)amino]ethyl]thiophene-2-carboxamide
CID 86848703
N-[2-[acetyl(cyclopentyl)amino]ethyl]thiophene-2-carboxamide
CID 113052781
N-[3-[[2-(aminomethyl)cyclohexyl]amino]-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 119611841
N-[1-[(2-hydroxycyclohexyl)methyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110003601
N-[(2-chlorocyclopentyl)methyl]thiophene-2-carboxamide
CID 114302998
N-[2-(carbamoylamino)ethyl]thiophene-2-carboxamide
CID 115282462
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]thiophene-2-carboxamide
CID 39032304
N-(3-amino-3-oxopropyl)thiophene-2-carboxamide
CID 43236649
N-(2-aminoethyl)thiophene-2-carboxamide
CID 4649097
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 46812642

Frequently Asked Questions

What is the IUPAC name of [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate?
The IUPAC name of [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate (CID 7310737) is [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate.
What is the SMILES notation for [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate?
The canonical SMILES for [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate is O=C(NC(=O)c1cccs1)OC[C@@H]1CCC[NH+]2CCCC[C@@H]12.
What is the InChIKey of [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate?
The InChIKey is OYSBOQSTNMBOFY-STQMWFEESA-O. The full InChI is InChI=1S/C16H22N2O3S/c19-15(14-7-4-10-22-14)17-16(20)21-11-12-5-3-9-18-8-2-1-6-13(12)18/h4,7,10,12-13H,1-3,5-6,8-9,11H2,(H,17,19,20)/p+1/t12-,13-/m0/s1.
What are the key properties of [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate?
[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate has a molecular weight of 323.44 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(thiophene-2-carbonyl)carbamate is sourced from PubChem (CID 7310737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).