[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

C20H28N2O2S — CID 8732831

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)CC1
InChIInChI=1S/C20H28N2O2S/c23-19(22-12-7-15-4-1-2-5-17(15)14-22)16-8-10-21(11-9-16)20(24)18-6-3-13-25-18/h3,6,13,15-17H,1-2,4-5,7-12,14H2/t15-,17-/m0/s1
InChIKeyONBGKXQAKILJKE-RDJZCZTQSA-N
MW360.52 g/mol
LogP3.64
Rot. Bonds2

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 8732831) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
PubChem CID8732831
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)CC1
InChIInChI=1S/C20H28N2O2S/c23-19(22-12-7-15-4-1-2-5-17(15)14-22)16-8-10-21(11-9-16)20(24)18-6-3-13-25-18/h3,6,13,15-17H,1-2,4-5,7-12,14H2/t15-,17-/m0/s1
InChIKeyONBGKXQAKILJKE-RDJZCZTQSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296568
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296574
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27261466
(2-methylpiperidin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 17224089
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 9489927
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
[(2R)-2-ethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27244606
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
CID 9296520
N-phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075464
[1-(cyclobutanecarbonyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394397

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (CID 8732831) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is O=C(c1cccs1)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)CC1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is ONBGKXQAKILJKE-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H28N2O2S/c23-19(22-12-7-15-4-1-2-5-17(15)14-22)16-8-10-21(11-9-16)20(24)18-6-3-13-25-18/h3,6,13,15-17H,1-2,4-5,7-12,14H2/t15-,17-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 360.52 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 8732831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).