3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

C29H31ClN6O — CID 151581798

About 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 151581798) has the molecular formula C29H31ClN6O and a molecular weight of 515.06 g/mol. Its IUPAC name is 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 151581798
• Molecular Formula: C29H31ClN6O
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: Cc1nc(CN(Cc2ccc(CNC(=O)c3ccncc3Cl)cc2)C2CCCc3cccnc32)c(C)[nH]1
• InChI: InChI=1S/C29H31ClN6O/c1-19-26(35-20(2)34-19)18-36(27-7-3-5-23-6-4-13-32-28(23)27)17-22-10-8-21(9-11-22)15-33-29(37)24-12-14-31-16-25(24)30/h4,6,8-14,16,27H,3,5,7,15,17-18H2,1-2H3,(H,33,37)(H,34,35)
• InChIKey: QGQPTFKAXJCSAX-UHFFFAOYSA-N
• XLogP: 5.48
• 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	515.06
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 151581798) is 3-chloro-N-[[4-[[(2,5-dimethyl-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-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1nc(CN(Cc2ccc(CNC(=O)c3ccncc3Cl)cc2)C2CCCc3cccnc32)c(C)[nH]1.

What is the InChIKey of 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is QGQPTFKAXJCSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O/c1-19-26(35-20(2)34-19)18-36(27-7-3-5-23-6-4-13-32-28(23)27)17-22-10-8-21(9-11-22)15-33-29(37)24-12-14-31-16-25(24)30/h4,6,8-14,16,27H,3,5,7,15,17-18H2,1-2H3,(H,33,37)(H,34,35).

What are the key properties of 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 151581798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).