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

C29H30ClN5O2 — CID 174403232

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

2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 174403232) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 174403232
• Molecular Formula: C29H30ClN5O2
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: Cc1coc(CCN(Cc2cccc(CNC(=O)c3ccnc(Cl)c3)c2)C2CCCc3cccnc32)n1
• InChI: InChI=1S/C29H30ClN5O2/c1-20-19-37-27(34-20)11-14-35(25-9-3-7-23-8-4-12-32-28(23)25)18-22-6-2-5-21(15-22)17-33-29(36)24-10-13-31-26(30)16-24/h2,4-6,8,10,12-13,15-16,19,25H,3,7,9,11,14,17-18H2,1H3,(H,33,36)
• InChIKey: RHGBZTNUVRXMTC-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

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 174403232) is 2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1coc(CCN(Cc2cccc(CNC(=O)c3ccnc(Cl)c3)c2)C2CCCc3cccnc32)n1.

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

The InChIKey is RHGBZTNUVRXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-20-19-37-27(34-20)11-14-35(25-9-3-7-23-8-4-12-32-28(23)25)18-22-6-2-5-21(15-22)17-33-29(36)24-10-13-31-26(30)16-24/h2,4-6,8,10,12-13,15-16,19,25H,3,7,9,11,14,17-18H2,1H3,(H,33,36).

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

2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-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 2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 174403232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).