[(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

C18H22N4O2 — CID 140549031

IUPAC[(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
SMILESO=C(c1ncn[nH]1)N1CCC(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?/m1/s1
InChIKeySWCKVRRVEDFLED-ZCZZTKKGSA-N
MW326.40 g/mol
LogP2.10
Rot. Bonds2

About [(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

[(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 (PubChem CID 140549031) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140549031
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(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
SMILESO=C(c1ncn[nH]1)N1CCC(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?/m1/s1
InChIKeySWCKVRRVEDFLED-ZCZZTKKGSA-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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ncn[nH]1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is SWCKVRRVEDFLED-ZCZZTKKGSA-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?/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 140549031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).