N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C31H31BrN6 — CID 22018622

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018622) has the molecular formula C31H31BrN6 and a molecular weight of 567.54 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018622
• Molecular Formula: C31H31BrN6
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.18
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: Brc1cccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)n1
• InChI: InChI=1S/C31H31BrN6/c32-29-12-4-8-25(35-29)19-33-18-22-13-15-23(16-14-22)20-38(21-30-36-26-9-1-2-10-27(26)37-30)28-11-3-6-24-7-5-17-34-31(24)28/h1-2,4-5,7-10,12-17,28,33H,3,6,11,18-21H2,(H,36,37)
• InChIKey: JKTIDLOXGVHLFG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
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 N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018622) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Brc1cccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)n1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is JKTIDLOXGVHLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN6/c32-29-12-4-8-25(35-29)19-33-18-22-13-15-23(16-14-22)20-38(21-30-36-26-9-1-2-10-27(26)37-30)28-11-3-6-24-7-5-17-34-31(24)28/h1-2,4-5,7-10,12-17,28,33H,3,6,11,18-21H2,(H,36,37).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 567.54 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).