ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride

C40H57Cl3N6O7 — CID 161368332

About ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride

ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride (PubChem CID 161368332) has the molecular formula C40H57Cl3N6O7 and a molecular weight of 840.29 g/mol. Its IUPAC name is ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride
• PubChem CID: 161368332
• Molecular Formula: C40H57Cl3N6O7
• Molecular Weight: 840.29 g/mol
• Exact Mass: 838.34
• IUPAC Name: ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride
• SMILES: CCOC(=O)c1c(Cl)c(C(C)C2CCN(C(=O)OC(C)(C)C)CC2)n2ncccc12.CCOC(=O)c1c(Cl)c(C(C)C2CCNCC2)n2ncccc12.CO.Cl
• InChI: InChI=1S/C22H30ClN3O4.C17H22ClN3O2.CH4O.ClH/c1-6-29-20(27)17-16-8-7-11-24-26(16)19(18(17)23)14(2)15-9-12-25(13-10-15)21(28)30-22(3,4)5;1-3-23-17(22)14-13-5-4-8-20-21(13)16(15(14)18)11(2)12-6-9-19-10-7-12;1-2;/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3;4-5,8,11-12,19H,3,6-7,9-10H2,1-2H3;2H,1H3;1H
• InChIKey: YQXKGCIOEKVWEK-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 149.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.29
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride?

The IUPAC name of ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride (CID 161368332) is ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride.

What is the SMILES notation for ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride?

The canonical SMILES for ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride is CCOC(=O)c1c(Cl)c(C(C)C2CCN(C(=O)OC(C)(C)C)CC2)n2ncccc12.CCOC(=O)c1c(Cl)c(C(C)C2CCNCC2)n2ncccc12.CO.Cl.

What is the InChIKey of ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride?

The InChIKey is YQXKGCIOEKVWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4.C17H22ClN3O2.CH4O.ClH/c1-6-29-20(27)17-16-8-7-11-24-26(16)19(18(17)23)14(2)15-9-12-25(13-10-15)21(28)30-22(3,4)5;1-3-23-17(22)14-13-5-4-8-20-21(13)16(15(14)18)11(2)12-6-9-19-10-7-12;1-2;/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3;4-5,8,11-12,19H,3,6-7,9-10H2,1-2H3;2H,1H3;1H.

What are the key properties of ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride?

ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride has a molecular weight of 840.29 g/mol, XLogP of 8.21, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate;methanol;hydrochloride is sourced from PubChem (CID 161368332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).