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

C24H25N3O2 — CID 54580227

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone
SMILESO=C(c1ccc2cnccc2n1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H25N3O2/c28-23(21-11-10-17-16-25-14-12-20(17)26-21)27-15-13-24(29,18-6-2-1-3-7-18)19-8-4-5-9-22(19)27/h1-3,6-7,10-12,14,16,19,22,29H,4-5,8-9,13,15H2/t19-,22+,24-/m1/s1
InChIKeyRWFPAKDCXZIENT-WNOPAQSVSA-N
MW387.48 g/mol
LogP3.92
Rot. Bonds2

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

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone (PubChem CID 54580227) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone
PubChem CID54580227
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone
SMILESO=C(c1ccc2cnccc2n1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H25N3O2/c28-23(21-11-10-17-16-25-14-12-20(17)26-21)27-15-13-24(29,18-6-2-1-3-7-18)19-8-4-5-9-22(19)27/h1-3,6-7,10-12,14,16,19,22,29H,4-5,8-9,13,15H2/t19-,22+,24-/m1/s1
InChIKeyRWFPAKDCXZIENT-WNOPAQSVSA-N
XLogP3.92
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone with MolForge

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Related Compounds

Palinavir
CID 72981
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-2-ylmethanone
CID 54581199
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-6-ylmethanone
CID 54581223
1-(4-Benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione
CID 5280261
[6-Fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581467
[4-(2-Hydroxyphenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 24687529
((4S,4aR,8aS)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)(6-methylpyridin-3-yl)methanone
CID 52918124
[(4R,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-2-ylmethanone
CID 54580197
[(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
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-3-ylmethanone
CID 54584190
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone
CID 54585148
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 54585149

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone (CID 54580227) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone is O=C(c1ccc2cnccc2n1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone?
The InChIKey is RWFPAKDCXZIENT-WNOPAQSVSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-23(21-11-10-17-16-25-14-12-20(17)26-21)27-15-13-24(29,18-6-2-1-3-7-18)19-8-4-5-9-22(19)27/h1-3,6-7,10-12,14,16,19,22,29H,4-5,8-9,13,15H2/t19-,22+,24-/m1/s1.
What are the key properties of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone has a molecular weight of 387.48 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone is sourced from PubChem (CID 54580227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).