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

C29H30ClN5O2 — CID 150877709

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

3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 150877709) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 150877709
• Molecular Formula: C29H30ClN5O2
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.21
• IUPAC Name: 3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: Cc1ncc(CCN(Cc2ccc(CNC(=O)c3ccncc3Cl)cc2)C2CCCc3cccnc32)o1
• InChI: InChI=1S/C29H30ClN5O2/c1-20-33-17-24(37-20)12-15-35(27-6-2-4-23-5-3-13-32-28(23)27)19-22-9-7-21(8-10-22)16-34-29(36)25-11-14-31-18-26(25)30/h3,5,7-11,13-14,17-18,27H,2,4,6,12,15-16,19H2,1H3,(H,34,36)
• InChIKey: KVISLYZHFUHLDE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 150877709) is 3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(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-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1ncc(CCN(Cc2ccc(CNC(=O)c3ccncc3Cl)cc2)C2CCCc3cccnc32)o1.

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

The InChIKey is KVISLYZHFUHLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-20-33-17-24(37-20)12-15-35(27-6-2-4-23-5-3-13-32-28(23)27)19-22-9-7-21(8-10-22)16-34-29(36)25-11-14-31-18-26(25)30/h3,5,7-11,13-14,17-18,27H,2,4,6,12,15-16,19H2,1H3,(H,34,36).

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

3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 516.05 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 150877709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).