(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

C19H24N4O2 — CID 57445769

IUPAC(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
SMILESCc1nc(C(=O)N2CCC(O)(c3ccccc3)C3CCCCC32)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-13-20-17(22-21-13)18(24)23-12-11-19(25,14-7-3-2-4-8-14)15-9-5-6-10-16(15)23/h2-4,7-8,15-16,25H,5-6,9-12H2,1H3,(H,20,21,22)
InChIKeySSOFWKNUJDOFDQ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.41
Rot. Bonds2

About (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

(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 (PubChem CID 57445769) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57445769
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(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
SMILESCc1nc(C(=O)N2CCC(O)(c3ccccc3)C3CCCCC32)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-13-20-17(22-21-13)18(24)23-12-11-19(25,14-7-3-2-4-8-14)15-9-5-6-10-16(15)23/h2-4,7-8,15-16,25H,5-6,9-12H2,1H3,(H,20,21,22)
InChIKeySSOFWKNUJDOFDQ-UHFFFAOYSA-N
XLogP2.41
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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-(4-fluorophenyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-ol
CID 91834846
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)-(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
[(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
[(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
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 71085989
[(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
(4S*,4aS*,8aR*)-1-[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]-4-phenyldecahydroquinolin-4-ol
CID 56870811
(4S*,4aS*,8aS*)-1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-phenyldecahydro-4-quinolinol
CID 56883840

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C(=O)N2CCC(O)(c3ccccc3)C3CCCCC32)n[nH]1.
What is the InChIKey of (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?
The InChIKey is SSOFWKNUJDOFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-20-17(22-21-13)18(24)23-12-11-19(25,14-7-3-2-4-8-14)15-9-5-6-10-16(15)23/h2-4,7-8,15-16,25H,5-6,9-12H2,1H3,(H,20,21,22).
What are the key properties of (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?
(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 has a molecular weight of 340.43 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57445769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).