6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C48H59ClN12O5 — CID 176558640

About 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558640) has the molecular formula C48H59ClN12O5 and a molecular weight of 919.53 g/mol. Its IUPAC name is 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558640
• Molecular Formula: C48H59ClN12O5
• Molecular Weight: 919.53 g/mol
• Exact Mass: 918.44
• IUPAC Name: 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(CN4C[C@H]5CCC4CN5CC4CC5(CCN(C(=O)c6cc(N7CCC(=O)NC7=O)c(Cl)c(C)n6)CC5)C4)cccc32)nn2c(C(=O)N[C@@H]3CC[C@H]3OC)cnc12
• InChI: InChI=1S/C48H59ClN12O5/c1-28-43(49)38(60-16-12-42(62)54-47(60)65)19-36(52-28)46(64)56-17-13-48(14-18-56)21-29(22-48)24-57-26-32-8-7-31(57)27-58(32)25-30-5-4-6-37-33(30)11-15-59(37)41-20-35(50-2)44-51-23-39(61(44)55-41)45(63)53-34-9-10-40(34)66-3/h4-6,19-20,23,29,31-32,34,40,50H,7-18,21-22,24-27H2,1-3H3,(H,53,63)(H,54,62,65)/t31-,32?,34-,40-/m1/s1
• InChIKey: PWOAWWQMMZMIKZ-OWCPIXRXSA-N
• XLogP: 5.16
• TPSA: 172.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558640) is 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(CN4C[C@H]5CCC4CN5CC4CC5(CCN(C(=O)c6cc(N7CCC(=O)NC7=O)c(Cl)c(C)n6)CC5)C4)cccc32)nn2c(C(=O)N[C@@H]3CC[C@H]3OC)cnc12.

What is the InChIKey of 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is PWOAWWQMMZMIKZ-OWCPIXRXSA-N. The full InChI is InChI=1S/C48H59ClN12O5/c1-28-43(49)38(60-16-12-42(62)54-47(60)65)19-36(52-28)46(64)56-17-13-48(14-18-56)21-29(22-48)24-57-26-32-8-7-31(57)27-58(32)25-30-5-4-6-37-33(30)11-15-59(37)41-20-35(50-2)44-51-23-39(61(44)55-41)45(63)53-34-9-10-40(34)66-3/h4-6,19-20,23,29,31-32,34,40,50H,7-18,21-22,24-27H2,1-3H3,(H,53,63)(H,54,62,65)/t31-,32?,34-,40-/m1/s1.

What are the key properties of 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 919.53 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(4R)-5-[[7-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).