tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate

C28H27ClN6O4 — CID 91086522

About tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate

tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate (PubChem CID 91086522) has the molecular formula C28H27ClN6O4 and a molecular weight of 547.02 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate
• PubChem CID: 91086522
• Molecular Formula: C28H27ClN6O4
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.18
• IUPAC Name: tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate
• SMILES: COc1ccc2c(OCc3nnc4ccc(-c5ccc(N(C)C(=O)OC(C)(C)C)c(Cl)c5)nn34)ccnc2c1
• InChI: InChI=1S/C28H27ClN6O4/c1-28(2,3)39-27(36)34(4)23-10-6-17(14-20(23)29)21-9-11-25-31-32-26(35(25)33-21)16-38-24-12-13-30-22-15-18(37-5)7-8-19(22)24/h6-15H,16H2,1-5H3
• InChIKey: DPAYRMXPPONQDH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate (CID 91086522) is tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate is COc1ccc2c(OCc3nnc4ccc(-c5ccc(N(C)C(=O)OC(C)(C)C)c(Cl)c5)nn34)ccnc2c1.

What is the InChIKey of tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate?

The InChIKey is DPAYRMXPPONQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O4/c1-28(2,3)39-27(36)34(4)23-10-6-17(14-20(23)29)21-9-11-25-31-32-26(35(25)33-21)16-38-24-12-13-30-22-15-18(37-5)7-8-19(22)24/h6-15H,16H2,1-5H3.

What are the key properties of tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate?

tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate has a molecular weight of 547.02 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 91086522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).