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

C22H26N2O2 — CID 140548878

IUPAC[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
SMILESCc1ccncc1C(=O)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H26N2O2/c1-16-11-13-23-15-18(16)21(25)24-14-12-22(26,17-7-3-2-4-8-17)19-9-5-6-10-20(19)24/h2-4,7-8,11,13,15,19-20,26H,5-6,9-10,12,14H2,1H3/t19-,20+,22?/m1/s1
InChIKeyKPAUHMQXGYMYTR-MFCMXAAESA-N
MW350.46 g/mol
LogP3.68
Rot. Bonds2

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

[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone (PubChem CID 140548878) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
PubChem CID140548878
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
SMILESCc1ccncc1C(=O)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H26N2O2/c1-16-11-13-23-15-18(16)21(25)24-14-12-22(26,17-7-3-2-4-8-17)19-9-5-6-10-20(19)24/h2-4,7-8,11,13,15,19-20,26H,5-6,9-10,12,14H2,1H3/t19-,20+,22?/m1/s1
InChIKeyKPAUHMQXGYMYTR-MFCMXAAESA-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 [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
CID 59285619
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 54580229
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133138540
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 133125106
3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
CID 59285609
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 59285813
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 57445793
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 57445749

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone?
The IUPAC name of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone (CID 140548878) is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone is Cc1ccncc1C(=O)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone?
The InChIKey is KPAUHMQXGYMYTR-MFCMXAAESA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-11-13-23-15-18(16)21(25)24-14-12-22(26,17-7-3-2-4-8-17)19-9-5-6-10-20(19)24/h2-4,7-8,11,13,15,19-20,26H,5-6,9-10,12,14H2,1H3/t19-,20+,22?/m1/s1.
What are the key properties of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone?
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-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 [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 140548878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).