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

C18H22N4O2 — CID 59285806

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H22N4O2/c23-17(16-19-12-20-21-16)22-11-10-18(24,13-6-2-1-3-7-13)14-8-4-5-9-15(14)22/h1-3,6-7,12,14-15,24H,4-5,8-11H2,(H,19,20,21)/t14-,15+,18-/m0/s1
InChIKeySWCKVRRVEDFLED-DAYGRLMNSA-N
MW326.40 g/mol
LogP2.10
Rot. Bonds2

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

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 59285806) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-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]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID59285806
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H22N4O2/c23-17(16-19-12-20-21-16)22-11-10-18(24,13-6-2-1-3-7-13)14-8-4-5-9-15(14)22/h1-3,6-7,12,14-15,24H,4-5,8-11H2,(H,19,20,21)/t14-,15+,18-/m0/s1
InChIKeySWCKVRRVEDFLED-DAYGRLMNSA-N
XLogP2.10
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.10
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]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 54587108
4-hydroxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-phenylpiperidine-1-carboxamide
CID 122572958
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 57445769
(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
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 59285654
[(4S,4aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 68427104
[(4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 68427105
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 140549031
4-{2-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-2-yl]ethyl}phenol
CID 46990721
[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 52389382
[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 52389384
(4S*,4aS*,8aR*)-1-[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]-4-phenyldecahydroquinolin-4-ol
CID 56870811

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]-(1H-1,2,4-triazol-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]-(1H-1,2,4-triazol-5-yl)methanone (CID 59285806) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-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]-(1H-1,2,4-triazol-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]-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[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]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is SWCKVRRVEDFLED-DAYGRLMNSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-17(16-19-12-20-21-16)22-11-10-18(24,13-6-2-1-3-7-13)14-8-4-5-9-15(14)22/h1-3,6-7,12,14-15,24H,4-5,8-11H2,(H,19,20,21)/t14-,15+,18-/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]-(1H-1,2,4-triazol-5-yl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 2.10, 2 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]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 59285806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).