tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C34H40N8O2 — CID 58529858

About tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58529858) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 58529858
• Molecular Formula: C34H40N8O2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.33
• IUPAC Name: tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)cnnn12
• InChI: InChI=1S/C34H40N8O2/c1-34(2,3)44-33(43)41-22-27-16-28(41)21-39(27)14-8-7-11-26-17-29(32-30(35)18-36-38-42(26)32)24-12-13-25-20-40(37-31(25)15-24)19-23-9-5-4-6-10-23/h4-6,9-10,12-13,15,17-18,20,27-28H,7-8,11,14,16,19,21-22,35H2,1-3H3/t27-,28-/m0/s1
• InChIKey: LINCNEDGPCNJFB-NSOVKSMOSA-N
• XLogP: 5.39
• TPSA: 106.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58529858) is tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)cnnn12.

What is the InChIKey of tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is LINCNEDGPCNJFB-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-34(2,3)44-33(43)41-22-27-16-28(41)21-39(27)14-8-7-11-26-17-29(32-30(35)18-36-38-42(26)32)24-12-13-25-20-40(37-31(25)15-24)19-23-9-5-4-6-10-23/h4-6,9-10,12-13,15,17-18,20,27-28H,7-8,11,14,16,19,21-22,35H2,1-3H3/t27-,28-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 592.75 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58529858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).