[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone

C22H32N2O2 — CID 54587109

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone
SMILESCN1CCCCC1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H32N2O2/c1-23-15-8-7-13-20(23)21(25)24-16-14-22(26,17-9-3-2-4-10-17)18-11-5-6-12-19(18)24/h2-4,9-10,18-20,26H,5-8,11-16H2,1H3/t18-,19+,20?,22-/m1/s1
InChIKeyQQXYLDQBGTVJBJ-XQXKNUKBSA-N
MW356.51 g/mol
LogP3.15
Rot. Bonds2

About [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone (PubChem CID 54587109) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone
PubChem CID54587109
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone
SMILESCN1CCCCC1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H32N2O2/c1-23-15-8-7-13-20(23)21(25)24-16-14-22(26,17-9-3-2-4-10-17)18-11-5-6-12-19(18)24/h2-4,9-10,18-20,26H,5-8,11-16H2,1H3/t18-,19+,20?,22-/m1/s1
InChIKeyQQXYLDQBGTVJBJ-XQXKNUKBSA-N
XLogP3.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone (CID 54587109) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone is CN1CCCCC1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone?
The InChIKey is QQXYLDQBGTVJBJ-XQXKNUKBSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-23-15-8-7-13-20(23)21(25)24-16-14-22(26,17-9-3-2-4-10-17)18-11-5-6-12-19(18)24/h2-4,9-10,18-20,26H,5-8,11-16H2,1H3/t18-,19+,20?,22-/m1/s1.
What are the key properties of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone has a molecular weight of 356.51 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone is sourced from PubChem (CID 54587109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).