3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide

C31H37BrN6O — CID 69328681

About 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide

3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide (PubChem CID 69328681) has the molecular formula C31H37BrN6O and a molecular weight of 589.58 g/mol. Its IUPAC name is 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide.

Molecular Properties

• Compound Name: 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide
• PubChem CID: 69328681
• Molecular Formula: C31H37BrN6O
• Molecular Weight: 589.58 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide
• SMILES: Br.O=C1NCCCC1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C31H36N6O.BrH/c38-31-25(8-5-17-34-31)19-32-18-22-12-14-23(15-13-22)20-37(21-29-35-26-9-1-2-10-27(26)36-29)28-11-3-6-24-7-4-16-33-30(24)28;/h1-2,4,7,9-10,12-16,25,28,32H,3,5-6,8,11,17-21H2,(H,34,38)(H,35,36);1H
• InChIKey: AVWIKJCPUGHFCJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide?

The IUPAC name of 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide (CID 69328681) is 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide.

What is the SMILES notation for 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide?

The canonical SMILES for 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide is Br.O=C1NCCCC1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.

What is the InChIKey of 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide?

The InChIKey is AVWIKJCPUGHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O.BrH/c38-31-25(8-5-17-34-31)19-32-18-22-12-14-23(15-13-22)20-37(21-29-35-26-9-1-2-10-27(26)36-29)28-11-3-6-24-7-4-16-33-30(24)28;/h1-2,4,7,9-10,12-16,25,28,32H,3,5-6,8,11,17-21H2,(H,34,38)(H,35,36);1H.

What are the key properties of 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide?

3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide has a molecular weight of 589.58 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide is sourced from PubChem (CID 69328681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).