1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid

C25H21ClN6O4 — CID 123368575

About 1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid

1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid (PubChem CID 123368575) has the molecular formula C25H21ClN6O4 and a molecular weight of 504.93 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid
• PubChem CID: 123368575
• Molecular Formula: C25H21ClN6O4
• Molecular Weight: 504.93 g/mol
• Exact Mass: 504.13
• IUPAC Name: 1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid
• SMILES: COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(C)NC(=O)O)c(Cl)c5)nn34)ccnc2c1
• InChI: InChI=1S/C25H21ClN6O4/c1-14(28-25(33)34)17-5-3-15(11-19(17)26)20-7-8-23-29-30-24(32(23)31-20)13-36-22-9-10-27-21-12-16(35-2)4-6-18(21)22/h3-12,14,28H,13H2,1-2H3,(H,33,34)
• InChIKey: VFBJTUIDYXVBRI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.93
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid (CID 123368575) is 1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid.

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

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

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

The InChIKey is VFBJTUIDYXVBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O4/c1-14(28-25(33)34)17-5-3-15(11-19(17)26)20-7-8-23-29-30-24(32(23)31-20)13-36-22-9-10-27-21-12-16(35-2)4-6-18(21)22/h3-12,14,28H,13H2,1-2H3,(H,33,34).

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

1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid has a molecular weight of 504.93 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 123368575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).