1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol

C₃₀H₂₉N₉O — CID 151138651

About 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol

1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol (PubChem CID 151138651) has the molecular formula C₃₀H₂₉N₉O and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol
• PubChem CID: 151138651
• Molecular Formula: C₃₀H₂₉N₉O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol
• SMILES: Cc1cnn(-c2ccc3c(-c4cnc5cc(-c6ccc(CN7CCC(O)CC7)cc6)c(C)nn45)ccnc3n2)n1
• InChI: InChI=1S/C30H29N9O/c1-19-16-33-39(35-19)28-8-7-25-24(9-12-31-30(25)34-28)27-17-32-29-15-26(20(2)36-38(27)29)22-5-3-21(4-6-22)18-37-13-10-23(40)11-14-37/h3-9,12,15-17,23,40H,10-11,13-14,18H2,1-2H3
• InChIKey: MVSQGLOPPGJURW-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 110.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol (CID 151138651) is 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol is Cc1cnn(-c2ccc3c(-c4cnc5cc(-c6ccc(CN7CCC(O)CC7)cc6)c(C)nn45)ccnc3n2)n1.

What is the InChIKey of 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol?

The InChIKey is MVSQGLOPPGJURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c1-19-16-33-39(35-19)28-8-7-25-24(9-12-31-30(25)34-28)27-17-32-29-15-26(20(2)36-38(27)29)22-5-3-21(4-6-22)18-37-13-10-23(40)11-14-37/h3-9,12,15-17,23,40H,10-11,13-14,18H2,1-2H3.

What are the key properties of 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol?

1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol has a molecular weight of 531.62 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[6-methyl-3-[7-(4-methyltriazol-2-yl)-1,8-naphthyridin-4-yl]imidazo[1,2-b]pyridazin-7-yl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 151138651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151138651 — identifiers, structure, computed properties (public domain)

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