N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C36H36ClN7 — CID 22018579

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018579) has the molecular formula C36H36ClN7 and a molecular weight of 602.19 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018579
• Molecular Formula: C36H36ClN7
• Molecular Weight: 602.19 g/mol
• Exact Mass: 601.27
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: Cc1[nH]nc(Cl)c1C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccc1
• InChI: InChI=1S/C36H36ClN7/c1-24-33(36(37)43-42-24)35(28-9-3-2-4-10-28)39-21-25-16-18-26(19-17-25)22-44(23-32-40-29-13-5-6-14-30(29)41-32)31-15-7-11-27-12-8-20-38-34(27)31/h2-6,8-10,12-14,16-20,31,35,39H,7,11,15,21-23H2,1H3,(H,40,41)(H,42,43)
• InChIKey: KIEJUFJOVDRTSV-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.19
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018579) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cc1[nH]nc(Cl)c1C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccc1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is KIEJUFJOVDRTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7/c1-24-33(36(37)43-42-24)35(28-9-3-2-4-10-28)39-21-25-16-18-26(19-17-25)22-44(23-32-40-29-13-5-6-14-30(29)41-32)31-15-7-11-27-12-8-20-38-34(27)31/h2-6,8-10,12-14,16-20,31,35,39H,7,11,15,21-23H2,1H3,(H,40,41)(H,42,43).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 602.19 g/mol, XLogP of 7.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(3-chloro-5-methyl-1H-pyrazol-4-yl)-phenylmethyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).