3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

C28H27Cl2N5O2 — CID 68898250

About 3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 68898250) has the molecular formula C28H27Cl2N5O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-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-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 68898250
• Molecular Formula: C28H27Cl2N5O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.15
• IUPAC Name: 3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: Cc1cnc(CN(Cc2ccc(CNC(=O)c3c(Cl)cncc3Cl)cc2)C2CCCc3cccnc32)o1
• InChI: InChI=1S/C28H27Cl2N5O2/c1-18-12-33-25(37-18)17-35(24-6-2-4-21-5-3-11-32-27(21)24)16-20-9-7-19(8-10-20)13-34-28(36)26-22(29)14-31-15-23(26)30/h3,5,7-12,14-15,24H,2,4,6,13,16-17H2,1H3,(H,34,36)
• InChIKey: XZMVPVHHTFJUBF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-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-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 68898250) is 3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-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-1,3-oxazol-2-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-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1cnc(CN(Cc2ccc(CNC(=O)c3c(Cl)cncc3Cl)cc2)C2CCCc3cccnc32)o1.

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

The InChIKey is XZMVPVHHTFJUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O2/c1-18-12-33-25(37-18)17-35(24-6-2-4-21-5-3-11-32-27(21)24)16-20-9-7-19(8-10-20)13-34-28(36)26-22(29)14-31-15-23(26)30/h3,5,7-12,14-15,24H,2,4,6,13,16-17H2,1H3,(H,34,36).

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

3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 68898250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).