3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

C28H28Cl2N6O — CID 10208892

About 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 10208892) has the molecular formula C28H28Cl2N6O and a molecular weight of 535.48 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 10208892
• Molecular Formula: C28H28Cl2N6O
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: Cc1[nH]cnc1CN(Cc1ccc(CNC(=O)c2c(Cl)cncc2Cl)cc1)C1CCCc2cccnc21
• InChI: InChI=1S/C28H28Cl2N6O/c1-18-24(35-17-34-18)16-36(25-6-2-4-21-5-3-11-32-27(21)25)15-20-9-7-19(8-10-20)12-33-28(37)26-22(29)13-31-14-23(26)30/h3,5,7-11,13-14,17,25H,2,4,6,12,15-16H2,1H3,(H,33,37)(H,34,35)
• InChIKey: WDXKUGKTTWTQQQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 10208892) is 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1[nH]cnc1CN(Cc1ccc(CNC(=O)c2c(Cl)cncc2Cl)cc1)C1CCCc2cccnc21.

What is the InChIKey of 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is WDXKUGKTTWTQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O/c1-18-24(35-17-34-18)16-36(25-6-2-4-21-5-3-11-32-27(21)25)15-20-9-7-19(8-10-20)12-33-28(37)26-22(29)13-31-14-23(26)30/h3,5,7-11,13-14,17,25H,2,4,6,12,15-16H2,1H3,(H,33,37)(H,34,35).

What are the key properties of 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[4-[[(5-methyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 10208892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).