2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate

C28H27ClN6O2 — CID 140667566

About 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate

2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate (PubChem CID 140667566) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate
• PubChem CID: 140667566
• Molecular Formula: C28H27ClN6O2
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCCNCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
• InChI: InChI=1S/C28H27ClN6O2/c1-18(2)28(36)37-13-12-30-16-22-7-6-21(15-23(22)29)25-9-10-26-27(32-25)35(34-33-26)17-19-5-8-24-20(14-19)4-3-11-31-24/h3-11,14-15,18,30H,12-13,16-17H2,1-2H3
• InChIKey: QTNCJSJEVJJOPS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate?

The IUPAC name of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate (CID 140667566) is 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate.

What is the SMILES notation for 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate?

The canonical SMILES for 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate is CC(C)C(=O)OCCNCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.

What is the InChIKey of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate?

The InChIKey is QTNCJSJEVJJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-18(2)28(36)37-13-12-30-16-22-7-6-21(15-23(22)29)25-9-10-26-27(32-25)35(34-33-26)17-19-5-8-24-20(14-19)4-3-11-31-24/h3-11,14-15,18,30H,12-13,16-17H2,1-2H3.

What are the key properties of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate?

2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate has a molecular weight of 515.02 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate is sourced from PubChem (CID 140667566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).