[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone

C25H26N2O — CID 71085951

IUPAC[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H26N2O/c28-25(24-21-11-5-4-10-19(21)14-16-26-24)27-17-15-20(18-8-2-1-3-9-18)22-12-6-7-13-23(22)27/h1-5,8-11,14,16,20,22-23H,6-7,12-13,15,17H2/t20-,22-,23-/m1/s1
InChIKeyINWJSPYMFKUYGR-YMPZKCBVSA-N
MW370.50 g/mol
LogP5.42
Rot. Bonds2

About [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone

[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 71085951) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID71085951
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H26N2O/c28-25(24-21-11-5-4-10-19(21)14-16-26-24)27-17-15-20(18-8-2-1-3-9-18)22-12-6-7-13-23(22)27/h1-5,8-11,14,16,20,22-23H,6-7,12-13,15,17H2/t20-,22-,23-/m1/s1
InChIKeyINWJSPYMFKUYGR-YMPZKCBVSA-N
XLogP5.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone (CID 71085951) is [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is INWJSPYMFKUYGR-YMPZKCBVSA-N. The full InChI is InChI=1S/C25H26N2O/c28-25(24-21-11-5-4-10-19(21)14-16-26-24)27-17-15-20(18-8-2-1-3-9-18)22-12-6-7-13-23(22)27/h1-5,8-11,14,16,20,22-23H,6-7,12-13,15,17H2/t20-,22-,23-/m1/s1.
What are the key properties of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone?
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 370.50 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 71085951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).