[(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

C19H24N4O — CID 71085989

IUPAC[(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
SMILESCc1nc(C(=O)N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)n[nH]1
InChIInChI=1S/C19H24N4O/c1-13-20-18(22-21-13)19(24)23-12-11-15(14-7-3-2-4-8-14)16-9-5-6-10-17(16)23/h2-4,7-8,15-17H,5-6,9-12H2,1H3,(H,20,21,22)/t15-,16-,17-/m1/s1
InChIKeyUMAMQYAGJGBFBV-BRWVUGGUSA-N
MW324.43 g/mol
LogP3.30
Rot. Bonds2

About [(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

[(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 (PubChem CID 71085989) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71085989
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name[(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
SMILESCc1nc(C(=O)N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)n[nH]1
InChIInChI=1S/C19H24N4O/c1-13-20-18(22-21-13)19(24)23-12-11-15(14-7-3-2-4-8-14)16-9-5-6-10-17(16)23/h2-4,7-8,15-17H,5-6,9-12H2,1H3,(H,20,21,22)/t15-,16-,17-/m1/s1
InChIKeyUMAMQYAGJGBFBV-BRWVUGGUSA-N
XLogP3.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(C(=O)N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)n[nH]1.
What is the InChIKey of [(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?
The InChIKey is UMAMQYAGJGBFBV-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H24N4O/c1-13-20-18(22-21-13)19(24)23-12-11-15(14-7-3-2-4-8-14)16-9-5-6-10-17(16)23/h2-4,7-8,15-17H,5-6,9-12H2,1H3,(H,20,21,22)/t15-,16-,17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 324.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71085989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).