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

C32H33N5O — CID 22018567

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

2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol (PubChem CID 22018567) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol.

Molecular Properties

• Compound Name: 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol
• PubChem CID: 22018567
• Molecular Formula: C32H33N5O
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.27
• IUPAC Name: 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol
• SMILES: Oc1ccccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C32H33N5O/c38-30-13-4-1-7-26(30)20-33-19-23-14-16-24(17-15-23)21-37(22-31-35-27-10-2-3-11-28(27)36-31)29-12-5-8-25-9-6-18-34-32(25)29/h1-4,6-7,9-11,13-18,29,33,38H,5,8,12,19-22H2,(H,35,36)
• InChIKey: QNFNAVLTAKKJPR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol (CID 22018567) is 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol.

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

The canonical SMILES for 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol is Oc1ccccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.

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

The InChIKey is QNFNAVLTAKKJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c38-30-13-4-1-7-26(30)20-33-19-23-14-16-24(17-15-23)21-37(22-31-35-27-10-2-3-11-28(27)36-31)29-12-5-8-25-9-6-18-34-32(25)29/h1-4,6-7,9-11,13-18,29,33,38H,5,8,12,19-22H2,(H,35,36).

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

2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol has a molecular weight of 503.65 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol is sourced from PubChem (CID 22018567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).