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

C26H27NO3 — CID 140548971

IUPAC[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ccco2)c1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C26H27NO3/c28-25(20-9-6-8-19(18-20)24-14-7-17-30-24)27-16-15-26(29,21-10-2-1-3-11-21)22-12-4-5-13-23(22)27/h1-3,6-11,14,17-18,22-23,29H,4-5,12-13,15-16H2/t22-,23+,26?/m1/s1
InChIKeyZEEUSJHECVRENQ-DBRKUKIDSA-N
MW401.51 g/mol
LogP5.24
Rot. Bonds3

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

[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone (PubChem CID 140548971) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone
PubChem CID140548971
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ccco2)c1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C26H27NO3/c28-25(20-9-6-8-19(18-20)24-14-7-17-30-24)27-16-15-26(29,21-10-2-1-3-11-21)22-12-4-5-13-23(22)27/h1-3,6-11,14,17-18,22-23,29H,4-5,12-13,15-16H2/t22-,23+,26?/m1/s1
InChIKeyZEEUSJHECVRENQ-DBRKUKIDSA-N
XLogP5.24
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.24
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]-[3-(furan-2-yl)phenyl]methanone with MolForge

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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-phenylphenyl)methanone
CID 140549023
[(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-(furan-2-yl)phenyl]methanone?
The IUPAC name of [(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) is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]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-(furan-2-yl)phenyl]methanone?
The canonical SMILES for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone is O=C(c1cccc(-c2ccco2)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-(furan-2-yl)phenyl]methanone?
The InChIKey is ZEEUSJHECVRENQ-DBRKUKIDSA-N. The full InChI is InChI=1S/C26H27NO3/c28-25(20-9-6-8-19(18-20)24-14-7-17-30-24)27-16-15-26(29,21-10-2-1-3-11-21)22-12-4-5-13-23(22)27/h1-3,6-11,14,17-18,22-23,29H,4-5,12-13,15-16H2/t22-,23+,26?/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-(furan-2-yl)phenyl]methanone?
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(furan-2-yl)phenyl]methanone has a molecular weight of 401.51 g/mol, XLogP of 5.24, 3 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]-[3-(furan-2-yl)phenyl]methanone is sourced from PubChem (CID 140548971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).