tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H33N7O2 — CID 58529337

About tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58529337) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 58529337
• Molecular Formula: C34H33N7O2
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.27
• IUPAC Name: tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cc2C1
• InChI: InChI=1S/C34H33N7O2/c1-34(2,3)43-33(42)39-14-13-23-9-11-25(15-27(23)19-39)30-17-28(31-32(35)36-21-37-41(30)31)24-10-12-26-20-40(38-29(26)16-24)18-22-7-5-4-6-8-22/h4-12,15-17,20-21H,13-14,18-19H2,1-3H3,(H2,35,36,37)
• InChIKey: VZADEYASIJKVRG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58529337) is tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cc2C1.

What is the InChIKey of tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is VZADEYASIJKVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-34(2,3)43-33(42)39-14-13-23-9-11-25(15-27(23)19-39)30-17-28(31-32(35)36-21-37-41(30)31)24-10-12-26-20-40(38-29(26)16-24)18-22-7-5-4-6-8-22/h4-12,15-17,20-21H,13-14,18-19H2,1-3H3,(H2,35,36,37).

What are the key properties of tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 571.69 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58529337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).