6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
C34H34Cl2N8O6 — CID 158543505
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1
InChIInChI=1S/C18H19ClN4O3.C16H15ClN4O3/c1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21/h5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23)
InChIKeyHOUZFWASSWZDHH-UHFFFAOYSA-N
MW721.60 g/mol
LogP5.93
Rot. Bonds11
About 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 158543505) has the molecular formula C34H34Cl2N8O6 and a molecular weight of 721.60 g/mol. Its IUPAC name is 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.
Molecular Properties
| Compound Name | 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate |
|---|---|
| PubChem CID | 158543505 |
| Molecular Formula | C34H34Cl2N8O6 |
| Molecular Weight | 721.60 g/mol |
| Exact Mass | 720.20 |
| IUPAC Name | 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate |
| SMILES | CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1 |
| InChI | InChI=1S/C18H19ClN4O3.C16H15ClN4O3/c1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21/h5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23) |
| InChIKey | HOUZFWASSWZDHH-UHFFFAOYSA-N |
| XLogP | 5.93 |
| TPSA | 148.92 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 721.60 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 158543505) is 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1.
What is the InChIKey of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is HOUZFWASSWZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3.C16H15ClN4O3/c1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21/h5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 721.60 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 158543505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158543505 — identifiers, structure, computed properties (public domain)
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