3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane

C57H63N11O5 — CID 157225947

About 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane

3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane (PubChem CID 157225947) has the molecular formula C57H63N11O5 and a molecular weight of 982.20 g/mol. Its IUPAC name is 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane.

Molecular Properties

• Compound Name: 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane
• PubChem CID: 157225947
• Molecular Formula: C57H63N11O5
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.50
• IUPAC Name: 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane
• SMILES: C1CCOCC1.CC1CCCN1c1cccc(Cc2cc(-c3cccc(C(=O)N4CCOCC4)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Cc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1
• InChI: InChI=1S/C28H30N6O2.C24H23N5O2.C5H10O/c1-20-5-4-11-33(20)26-9-3-8-24(30-26)18-23-19-25(31-34-12-10-29-27(23)34)21-6-2-7-22(17-21)28(35)32-13-15-36-16-14-32;1-16-5-4-11-28(16)22-9-3-8-20(26-22)14-19-15-21(27-29-12-10-25-23(19)29)17-6-2-7-18(13-17)24(30)31;1-2-4-6-5-3-1/h2-3,6-10,12,17,19-20H,4-5,11,13-16,18H2,1H3;2-3,6-10,12-13,15-16H,4-5,11,14H2,1H3,(H,30,31);1-5H2
• InChIKey: ATNQSXZPRWJPMZ-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 168.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane?

The IUPAC name of 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane (CID 157225947) is 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane.

What is the SMILES notation for 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane?

The canonical SMILES for 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane is C1CCOCC1.CC1CCCN1c1cccc(Cc2cc(-c3cccc(C(=O)N4CCOCC4)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Cc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.

What is the InChIKey of 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane?

The InChIKey is ATNQSXZPRWJPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C24H23N5O2.C5H10O/c1-20-5-4-11-33(20)26-9-3-8-24(30-26)18-23-19-25(31-34-12-10-29-27(23)34)21-6-2-7-22(17-21)28(35)32-13-15-36-16-14-32;1-16-5-4-11-28(16)22-9-3-8-20(26-22)14-19-15-21(27-29-12-10-25-23(19)29)17-6-2-7-18(13-17)24(30)31;1-2-4-6-5-3-1/h2-3,6-10,12,17,19-20H,4-5,11,13-16,18H2,1H3;2-3,6-10,12-13,15-16H,4-5,11,14H2,1H3,(H,30,31);1-5H2.

What are the key properties of 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane?

3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane has a molecular weight of 982.20 g/mol, XLogP of 9.10, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;oxane is sourced from PubChem (CID 157225947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).