[(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

C19H24N4O2 — CID 59285654

IUPAC[(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
SMILESCc1nc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)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)/t15-,16+,19-/m0/s1
InChIKeySSOFWKNUJDOFDQ-FCEWJHQRSA-N
MW340.43 g/mol
LogP2.41
Rot. Bonds2

About [(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

[(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 (PubChem CID 59285654) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59285654
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(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
SMILESCc1nc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)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)/t15-,16+,19-/m0/s1
InChIKeySSOFWKNUJDOFDQ-FCEWJHQRSA-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 [(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 with MolForge

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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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)n[nH]1.
What is the InChIKey of [(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?
The InChIKey is SSOFWKNUJDOFDQ-FCEWJHQRSA-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)/t15-,16+,19-/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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(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 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 [(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 is sourced from PubChem (CID 59285654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).