ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

C38H39BrCl2N8O8 — CID 161356025

About ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (PubChem CID 161356025) has the molecular formula C38H39BrCl2N8O8 and a molecular weight of 886.59 g/mol. Its IUPAC name is ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
• PubChem CID: 161356025
• Molecular Formula: C38H39BrCl2N8O8
• Molecular Weight: 886.59 g/mol
• Exact Mass: 884.15
• IUPAC Name: ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
• SMILES: CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12.CCOC(=O)c1cnc2c3c(c(Cl)nn12)OCCN3Cc1ccc(OC)cc1
• InChI: InChI=1S/C19H20BrClN4O4.C19H19ClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12;1-3-27-19(25)14-10-21-18-15-16(17(20)22-24(14)18)28-9-8-23(15)11-12-4-6-13(26-2)7-5-12/h4-7,10,26H,3,8-9,11H2,1-2H3;4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: VOOBQZJDKYFGHK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 167.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.59
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

The IUPAC name of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (CID 161356025) is ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.

What is the SMILES notation for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

The canonical SMILES for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12.CCOC(=O)c1cnc2c3c(c(Cl)nn12)OCCN3Cc1ccc(OC)cc1.

What is the InChIKey of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

The InChIKey is VOOBQZJDKYFGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN4O4.C19H19ClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12;1-3-27-19(25)14-10-21-18-15-16(17(20)22-24(14)18)28-9-8-23(15)11-12-4-6-13(26-2)7-5-12/h4-7,10,26H,3,8-9,11H2,1-2H3;4-7,10H,3,8-9,11H2,1-2H3.

What are the key properties of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?

ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate has a molecular weight of 886.59 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is sourced from PubChem (CID 161356025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).