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

C25H26N2O — CID 71085948

IUPAC[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H26N2O/c28-25(22-13-6-10-19-11-7-16-26-24(19)22)27-17-15-20(18-8-2-1-3-9-18)21-12-4-5-14-23(21)27/h1-3,6-11,13,16,20-21,23H,4-5,12,14-15,17H2/t20-,21-,23-/m1/s1
InChIKeyDMRPXCKWAPBLEU-MQSCRBSSSA-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]-quinolin-8-ylmethanone

[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-ylmethanone (PubChem CID 71085948) 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]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-ylmethanone
PubChem CID71085948
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]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H26N2O/c28-25(22-13-6-10-19-11-7-16-26-24(19)22)27-17-15-20(18-8-2-1-3-9-18)21-12-4-5-14-23(21)27/h1-3,6-11,13,16,20-21,23H,4-5,12,14-15,17H2/t20-,21-,23-/m1/s1
InChIKeyDMRPXCKWAPBLEU-MQSCRBSSSA-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]-quinolin-8-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
CID 71085951
imidazo[1,5-a]pyrimidin-6-yl-(4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 143724923
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
CID 71085864
[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639082
[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639426
(2-phenylcyclopropyl)-quinolin-8-ylmethanone
CID 115790655
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
CID 71085990
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
(8-fluoroimidazo[1,5-a]pyridin-3-yl)-(4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 143724921
cyclopentyl(quinolin-8-yl)methanone
CID 81220027
(3-hydroxypiperidin-1-yl)-quinolin-8-ylmethanone
CID 43415800
4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
CID 72854481

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]-quinolin-8-ylmethanone?
The IUPAC name of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-ylmethanone (CID 71085948) is [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-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]-quinolin-8-ylmethanone?
The canonical SMILES for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-ylmethanone is O=C(c1cccc2cccnc12)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]-quinolin-8-ylmethanone?
The InChIKey is DMRPXCKWAPBLEU-MQSCRBSSSA-N. The full InChI is InChI=1S/C25H26N2O/c28-25(22-13-6-10-19-11-7-16-26-24(19)22)27-17-15-20(18-8-2-1-3-9-18)21-12-4-5-14-23(21)27/h1-3,6-11,13,16,20-21,23H,4-5,12,14-15,17H2/t20-,21-,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]-quinolin-8-ylmethanone?
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-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]-quinolin-8-ylmethanone is sourced from PubChem (CID 71085948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).