(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 57445793

IUPAC(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)C2CCCCC21
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)
InChIKeySWCKVRRVEDFLED-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.10
Rot. Bonds2

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

(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 57445793) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (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(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID57445793
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(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)C2CCCCC21
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)
InChIKeySWCKVRRVEDFLED-UHFFFAOYSA-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 (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 (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) is (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 (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 (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)C2CCCCC21.
What is the InChIKey of (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-UHFFFAOYSA-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).
What are the key properties of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
(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 (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 57445793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).