2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride

C31H30ClN7O — CID 71134316

About 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride

2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride (PubChem CID 71134316) has the molecular formula C31H30ClN7O and a molecular weight of 552.08 g/mol. Its IUPAC name is 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride.

Molecular Properties

• Compound Name: 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride
• PubChem CID: 71134316
• Molecular Formula: C31H30ClN7O
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride
• SMILES: Cl.Nc1ncnn2c(-c3ccc4c(c3)CN(CCO)CC4)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
• InChI: InChI=1S/C31H29N7O.ClH/c32-31-30-27(23-7-9-25-19-37(35-28(25)15-23)17-21-4-2-1-3-5-21)16-29(38(30)34-20-33-31)24-8-6-22-10-11-36(12-13-39)18-26(22)14-24;/h1-9,14-16,19-20,39H,10-13,17-18H2,(H2,32,33,34);1H
• InChIKey: LRARPMDFNHQJBX-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 97.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride?

The IUPAC name of 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride (CID 71134316) is 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride.

What is the SMILES notation for 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride?

The canonical SMILES for 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride is Cl.Nc1ncnn2c(-c3ccc4c(c3)CN(CCO)CC4)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.

What is the InChIKey of 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride?

The InChIKey is LRARPMDFNHQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O.ClH/c32-31-30-27(23-7-9-25-19-37(35-28(25)15-23)17-21-4-2-1-3-5-21)16-29(38(30)34-20-33-31)24-8-6-22-10-11-36(12-13-39)18-26(22)14-24;/h1-9,14-16,19-20,39H,10-13,17-18H2,(H2,32,33,34);1H.

What are the key properties of 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride?

2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride has a molecular weight of 552.08 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride is sourced from PubChem (CID 71134316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).