[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C19H24N4O — CID 30938195

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C19H24N4O/c24-19(22-10-9-16-3-1-2-4-18(16)12-22)17-7-5-15(6-8-17)11-23-14-20-13-21-23/h5-8,13-14,16,18H,1-4,9-12H2/t16-,18-/m0/s1
InChIKeyIPUSUODKXWCLMV-WMZOPIPTSA-N
MW324.43 g/mol
LogP2.98
Rot. Bonds3

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 30938195) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID30938195
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C19H24N4O/c24-19(22-10-9-16-3-1-2-4-18(16)12-22)17-7-5-15(6-8-17)11-23-14-20-13-21-23/h5-8,13-14,16,18H,1-4,9-12H2/t16-,18-/m0/s1
InChIKeyIPUSUODKXWCLMV-WMZOPIPTSA-N
XLogP2.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 30938195) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2cncn2)cc1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is IPUSUODKXWCLMV-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H24N4O/c24-19(22-10-9-16-3-1-2-4-18(16)12-22)17-7-5-15(6-8-17)11-23-14-20-13-21-23/h5-8,13-14,16,18H,1-4,9-12H2/t16-,18-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 324.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 30938195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).