6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol

C21H21N5OS — CID 166580046

IUPAC6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC[C@]12C=C[C@](C)(CC(Sc3cnc(-c4cc5ccncc5cc4O)nn3)C1)N2
InChIInChI=1S/C21H21N5OS/c1-20-4-5-21(2,26-20)10-15(9-20)28-18-12-23-19(25-24-18)16-7-13-3-6-22-11-14(13)8-17(16)27/h3-8,11-12,15,26-27H,9-10H2,1-2H3/t15?,20-,21+
InChIKeyKCQOICMIWVWABV-ZKSIIRFLSA-N
MW391.50 g/mol
LogP3.72
Rot. Bonds3

About 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol

6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (PubChem CID 166580046) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
PubChem CID166580046
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC[C@]12C=C[C@](C)(CC(Sc3cnc(-c4cc5ccncc5cc4O)nn3)C1)N2
InChIInChI=1S/C21H21N5OS/c1-20-4-5-21(2,26-20)10-15(9-20)28-18-12-23-19(25-24-18)16-7-13-3-6-22-11-14(13)8-17(16)27/h3-8,11-12,15,26-27H,9-10H2,1-2H3/t15?,20-,21+
InChIKeyKCQOICMIWVWABV-ZKSIIRFLSA-N
XLogP3.72
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (CID 166580046) is 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is C[C@]12C=C[C@](C)(CC(Sc3cnc(-c4cc5ccncc5cc4O)nn3)C1)N2.
What is the InChIKey of 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The InChIKey is KCQOICMIWVWABV-ZKSIIRFLSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-20-4-5-21(2,26-20)10-15(9-20)28-18-12-23-19(25-24-18)16-7-13-3-6-22-11-14(13)8-17(16)27/h3-8,11-12,15,26-27H,9-10H2,1-2H3/t15?,20-,21+.
What are the key properties of 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol has a molecular weight of 391.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 166580046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).