tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate

C28H33BrN4O2 — CID 22018605

About tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate

tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 22018605) has the molecular formula C28H33BrN4O2 and a molecular weight of 537.50 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
• PubChem CID: 22018605
• Molecular Formula: C28H33BrN4O2
• Molecular Weight: 537.50 g/mol
• Exact Mass: 536.18
• IUPAC Name: tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(CNC2CCCc3ccc(Br)nc32)cc1)Cc1ccccn1
• InChI: InChI=1S/C28H33BrN4O2/c1-28(2,3)35-27(34)33(19-23-8-4-5-16-30-23)18-21-12-10-20(11-13-21)17-31-24-9-6-7-22-14-15-25(29)32-26(22)24/h4-5,8,10-16,24,31H,6-7,9,17-19H2,1-3H3
• InChIKey: MPARPDWANSRZRA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate (CID 22018605) is tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(CNC2CCCc3ccc(Br)nc32)cc1)Cc1ccccn1.

What is the InChIKey of tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?

The InChIKey is MPARPDWANSRZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN4O2/c1-28(2,3)35-27(34)33(19-23-8-4-5-16-30-23)18-21-12-10-20(11-13-21)17-31-24-9-6-7-22-14-15-25(29)32-26(22)24/h4-5,8,10-16,24,31H,6-7,9,17-19H2,1-3H3.

What are the key properties of tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?

tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 537.50 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 22018605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).