tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

C38H47N7O5 — CID 166117483

About tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166117483) has the molecular formula C38H47N7O5 and a molecular weight of 681.84 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
• PubChem CID: 166117483
• Molecular Formula: C38H47N7O5
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.36
• IUPAC Name: tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
• SMILES: Cc1cc(-c2ncnn3cc(COCCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H47N7O5/c1-25-19-29(5-6-30(25)21-39-37(48)50-38(2,3)4)35-33-20-26(22-45(33)41-24-40-35)23-49-18-17-44-15-13-28(14-16-44)27-7-9-31(10-8-27)42-32-11-12-34(46)43-36(32)47/h5-10,19-20,22,24,28,32,42H,11-18,21,23H2,1-4H3,(H,39,48)(H,43,46,47)
• InChIKey: DCIOFIUCUOFRGV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 139.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 166117483) is tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(COCCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?

The InChIKey is DCIOFIUCUOFRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O5/c1-25-19-29(5-6-30(25)21-39-37(48)50-38(2,3)4)35-33-20-26(22-45(33)41-24-40-35)23-49-18-17-44-15-13-28(14-16-44)27-7-9-31(10-8-27)42-32-11-12-34(46)43-36(32)47/h5-10,19-20,22,24,28,32,42H,11-18,21,23H2,1-4H3,(H,39,48)(H,43,46,47).

What are the key properties of tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?

tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 681.84 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166117483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).