N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C46H56N12O4 — CID 176558219

About N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558219) has the molecular formula C46H56N12O4 and a molecular weight of 841.03 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558219
• Molecular Formula: C46H56N12O4
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.45
• IUPAC Name: N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(N4CCC(N5CCC6(CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)cccc32)nn2c(C(=O)NC3CC3)cnc12
• InChI: InChI=1S/C46H56N12O4/c1-47-33-27-40(51-58-39(28-48-42(33)58)44(61)49-29-6-7-29)56-21-14-32-34(4-3-5-35(32)56)55-19-12-30(13-20-55)53-22-15-46(16-23-53)17-24-54(25-18-46)31-8-9-36-38(26-31)52(2)45(62)57(36)37-10-11-41(59)50-43(37)60/h3-5,8-9,26-30,37,47H,6-7,10-25H2,1-2H3,(H,49,61)(H,50,59,60)
• InChIKey: GATNOQQJUITWPV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 157.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558219) is N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(N4CCC(N5CCC6(CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)cccc32)nn2c(C(=O)NC3CC3)cnc12.

What is the InChIKey of N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is GATNOQQJUITWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N12O4/c1-47-33-27-40(51-58-39(28-48-42(33)58)44(61)49-29-6-7-29)56-21-14-32-34(4-3-5-35(32)56)55-19-12-30(13-20-55)53-22-15-46(16-23-53)17-24-54(25-18-46)31-8-9-36-38(26-31)52(2)45(62)57(36)37-10-11-41(59)50-43(37)60/h3-5,8-9,26-30,37,47H,6-7,10-25H2,1-2H3,(H,49,61)(H,50,59,60).

What are the key properties of N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 841.03 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).