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

C36H36N6O — CID 22018530

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018530) has the molecular formula C36H36N6O and a molecular weight of 568.73 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018530
• Molecular Formula: C36H36N6O
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.30
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: COc1cc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc2ccccc12
• InChI: InChI=1S/C36H36N6O/c1-43-34-20-28(39-30-11-3-2-10-29(30)34)22-37-21-25-15-17-26(18-16-25)23-42(24-35-40-31-12-4-5-13-32(31)41-35)33-14-6-8-27-9-7-19-38-36(27)33/h2-5,7,9-13,15-20,33,37H,6,8,14,21-24H2,1H3,(H,40,41)
• InChIKey: HQNAKDBJWSJYRE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018530) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is COc1cc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc2ccccc12.

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

The InChIKey is HQNAKDBJWSJYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O/c1-43-34-20-28(39-30-11-3-2-10-29(30)34)22-37-21-25-15-17-26(18-16-25)23-42(24-35-40-31-12-4-5-13-32(31)41-35)33-14-6-8-27-9-7-19-38-36(27)33/h2-5,7,9-13,15-20,33,37H,6,8,14,21-24H2,1H3,(H,40,41).

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 568.73 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(4-methoxyquinolin-2-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).