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

C22H26N2O2 — CID 52918124

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C22H26N2O2/c1-16-11-12-17(15-23-16)21(25)24-14-13-22(26,18-7-3-2-4-8-18)19-9-5-6-10-20(19)24/h2-4,7-8,11-12,15,19-20,26H,5-6,9-10,13-14H2,1H3/t19-,20+,22-/m1/s1
InChIKeyMGJMAZRUTZKUAL-RZUBCFFCSA-N
MW350.46 g/mol
LogP3.68
Rot. Bonds2

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

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 52918124) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID52918124
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C22H26N2O2/c1-16-11-12-17(15-23-16)21(25)24-14-13-22(26,18-7-3-2-4-8-18)19-9-5-6-10-20(19)24/h2-4,7-8,11-12,15,19-20,26H,5-6,9-10,13-14H2,1H3/t19-,20+,22-/m1/s1
InChIKeyMGJMAZRUTZKUAL-RZUBCFFCSA-N
XLogP3.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.68
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]-(6-methyl-3-pyridinyl)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]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 52918124) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)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]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is MGJMAZRUTZKUAL-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-11-12-17(15-23-16)21(25)24-14-13-22(26,18-7-3-2-4-8-18)19-9-5-6-10-20(19)24/h2-4,7-8,11-12,15,19-20,26H,5-6,9-10,13-14H2,1H3/t19-,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]-(6-methyl-3-pyridinyl)methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 350.46 g/mol, XLogP of 3.68, 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]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 52918124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).