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

C28H29NO2 — CID 140549023

IUPAC[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone
SMILESO=C(c1cccc(-c2ccccc2)c1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C28H29NO2/c30-27(23-13-9-12-22(20-23)21-10-3-1-4-11-21)29-19-18-28(31,24-14-5-2-6-15-24)25-16-7-8-17-26(25)29/h1-6,9-15,20,25-26,31H,7-8,16-19H2/t25-,26+,28?/m1/s1
InChIKeyODXSLAYZKFISDQ-OQKNHUCHSA-N
MW411.55 g/mol
LogP5.65
Rot. Bonds3

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

[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone (PubChem CID 140549023) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone
PubChem CID140549023
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone
SMILESO=C(c1cccc(-c2ccccc2)c1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C28H29NO2/c30-27(23-13-9-12-22(20-23)21-10-3-1-4-11-21)29-19-18-28(31,24-14-5-2-6-15-24)25-16-7-8-17-26(25)29/h1-6,9-15,20,25-26,31H,7-8,16-19H2/t25-,26+,28?/m1/s1
InChIKeyODXSLAYZKFISDQ-OQKNHUCHSA-N
XLogP5.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone
CID 140548885
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone
CID 140548971
[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone
CID 59285574
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
CID 59285619
7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 59285601
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 59285813
[(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
4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 140548968
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002
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

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]-(3-phenylphenyl)methanone?
The IUPAC name of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone (CID 140549023) is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone.
What is the SMILES notation for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone?
The canonical SMILES for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone is O=C(c1cccc(-c2ccccc2)c1)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]-(3-phenylphenyl)methanone?
The InChIKey is ODXSLAYZKFISDQ-OQKNHUCHSA-N. The full InChI is InChI=1S/C28H29NO2/c30-27(23-13-9-12-22(20-23)21-10-3-1-4-11-21)29-19-18-28(31,24-14-5-2-6-15-24)25-16-7-8-17-26(25)29/h1-6,9-15,20,25-26,31H,7-8,16-19H2/t25-,26+,28?/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]-(3-phenylphenyl)methanone?
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone has a molecular weight of 411.55 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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]-(3-phenylphenyl)methanone is sourced from PubChem (CID 140549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).