[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone

C18H23N5O2 — CID 56870811

IUPAC[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C18H23N5O2/c19-17-20-15(21-22-17)16(24)23-11-10-18(25,12-6-2-1-3-7-12)13-8-4-5-9-14(13)23/h1-3,6-7,13-14,25H,4-5,8-11H2,(H3,19,20,21,22)/t13-,14+,18+/m0/s1
InChIKeyJSTYTMFVJCIWFV-PMUMKWKESA-N
MW341.41 g/mol
LogP1.68
Rot. Bonds2

About [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone

[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone (PubChem CID 56870811) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
PubChem CID56870811
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C18H23N5O2/c19-17-20-15(21-22-17)16(24)23-11-10-18(25,12-6-2-1-3-7-12)13-8-4-5-9-14(13)23/h1-3,6-7,13-14,25H,4-5,8-11H2,(H3,19,20,21,22)/t13-,14+,18+/m0/s1
InChIKeyJSTYTMFVJCIWFV-PMUMKWKESA-N
XLogP1.68
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone (CID 56870811) is [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone is Nc1n[nH]c(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is JSTYTMFVJCIWFV-PMUMKWKESA-N. The full InChI is InChI=1S/C18H23N5O2/c19-17-20-15(21-22-17)16(24)23-11-10-18(25,12-6-2-1-3-7-12)13-8-4-5-9-14(13)23/h1-3,6-7,13-14,25H,4-5,8-11H2,(H3,19,20,21,22)/t13-,14+,18+/m0/s1.
What are the key properties of [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 341.41 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 56870811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).