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

C24H26N4O2 — CID 59285551

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C24H26N4O2/c29-23(21-16-20(26-27-21)17-10-13-25-14-11-17)28-15-12-24(30,18-6-2-1-3-7-18)19-8-4-5-9-22(19)28/h1-3,6-7,10-11,13-14,16,19,22,30H,4-5,8-9,12,15H2,(H,26,27)/t19-,22+,24-/m0/s1
InChIKeyWICKLHSBRDMEMJ-KWOQKUFVSA-N
MW402.50 g/mol
LogP3.76
Rot. Bonds3

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

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone (PubChem CID 59285551) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
PubChem CID59285551
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C24H26N4O2/c29-23(21-16-20(26-27-21)17-10-13-25-14-11-17)28-15-12-24(30,18-6-2-1-3-7-18)19-8-4-5-9-22(19)28/h1-3,6-7,10-11,13-14,16,19,22,30H,4-5,8-9,12,15H2,(H,26,27)/t19-,22+,24-/m0/s1
InChIKeyWICKLHSBRDMEMJ-KWOQKUFVSA-N
XLogP3.76
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 59285681
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
CID 140548878
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 57445793
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone
CID 140549023
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 59285544
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133138540
[2-(2-phenylethyl)piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 70780089
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
CID 59285619
[(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
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 133125106

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone (CID 59285551) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccncc2)n[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is WICKLHSBRDMEMJ-KWOQKUFVSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-23(21-16-20(26-27-21)17-10-13-25-14-11-17)28-15-12-24(30,18-6-2-1-3-7-18)19-8-4-5-9-22(19)28/h1-3,6-7,10-11,13-14,16,19,22,30H,4-5,8-9,12,15H2,(H,26,27)/t19-,22+,24-/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 402.50 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 59285551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).