tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate

C39H48BrN5O3 — CID 177300892

About tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 177300892) has the molecular formula C39H48BrN5O3 and a molecular weight of 714.75 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate
• PubChem CID: 177300892
• Molecular Formula: C39H48BrN5O3
• Molecular Weight: 714.75 g/mol
• Exact Mass: 713.29
• IUPAC Name: tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate
• SMILES: CN(C(=O)c1ccc(C2CCN(Cc3cc4c(Br)ccnc4n3C)CC2)cc1)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C39H48BrN5O3/c1-39(2,3)48-38(47)45-22-15-28(16-23-45)24-27-6-12-32(13-7-27)43(5)37(46)31-10-8-29(9-11-31)30-17-20-44(21-18-30)26-33-25-34-35(40)14-19-41-36(34)42(33)4/h6-14,19,25,28,30H,15-18,20-24,26H2,1-5H3
• InChIKey: FIRGIZVVTNNWHP-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate (CID 177300892) is tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate is CN(C(=O)c1ccc(C2CCN(Cc3cc4c(Br)ccnc4n3C)CC2)cc1)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate?

The InChIKey is FIRGIZVVTNNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48BrN5O3/c1-39(2,3)48-38(47)45-22-15-28(16-23-45)24-27-6-12-32(13-7-27)43(5)37(46)31-10-8-29(9-11-31)30-17-20-44(21-18-30)26-33-25-34-35(40)14-19-41-36(34)42(33)4/h6-14,19,25,28,30H,15-18,20-24,26H2,1-5H3.

What are the key properties of tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 714.75 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]benzoyl]-methylamino]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177300892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).