4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one

C38H47BrN8O3 — CID 170978839

About 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one

4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one (PubChem CID 170978839) has the molecular formula C38H47BrN8O3 and a molecular weight of 743.75 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one
• PubChem CID: 170978839
• Molecular Formula: C38H47BrN8O3
• Molecular Weight: 743.75 g/mol
• Exact Mass: 742.30
• IUPAC Name: 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one
• SMILES: C=C1CCC(c2ccc(N3CCC4(CCN(C(=O)c5ccc(C6CC(Nc7cnn(C)c(=O)c7Br)CN(C)C6)cc5)CC4)CC3)nc2)C(=O)N1
• InChI: InChI=1S/C38H47BrN8O3/c1-25-4-10-31(35(48)42-25)28-9-11-33(40-21-28)46-16-12-38(13-17-46)14-18-47(19-15-38)36(49)27-7-5-26(6-8-27)29-20-30(24-44(2)23-29)43-32-22-41-45(3)37(50)34(32)39/h5-9,11,21-22,29-31,43H,1,4,10,12-20,23-24H2,2-3H3,(H,42,48)
• InChIKey: AXJRSDCEJMMRIE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.75
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one?

The IUPAC name of 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one (CID 170978839) is 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one.

What is the SMILES notation for 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one?

The canonical SMILES for 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one is C=C1CCC(c2ccc(N3CCC4(CCN(C(=O)c5ccc(C6CC(Nc7cnn(C)c(=O)c7Br)CN(C)C6)cc5)CC4)CC3)nc2)C(=O)N1.

What is the InChIKey of 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one?

The InChIKey is AXJRSDCEJMMRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47BrN8O3/c1-25-4-10-31(35(48)42-25)28-9-11-33(40-21-28)46-16-12-38(13-17-46)14-18-47(19-15-38)36(49)27-7-5-26(6-8-27)29-20-30(24-44(2)23-29)43-32-22-41-45(3)37(50)34(32)39/h5-9,11,21-22,29-31,43H,1,4,10,12-20,23-24H2,2-3H3,(H,42,48).

What are the key properties of 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one?

4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one has a molecular weight of 743.75 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-methyl-5-[[1-methyl-5-[4-[9-[5-(6-methylidene-2-oxopiperidin-3-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]piperidin-3-yl]amino]pyridazin-3-one is sourced from PubChem (CID 170978839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).