1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one

C32H40N6O — CID 123879738

About 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one

1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one (PubChem CID 123879738) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one
• PubChem CID: 123879738
• Molecular Formula: C32H40N6O
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.33
• IUPAC Name: 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one
• SMILES: CC=C(/C=N/C(C)C(C)C1CCC2(CCC(=O)N2C)CC1)c1cnc(-c2cccc(-c3cnn(C)c3)c2)nc1
• InChI: InChI=1S/C32H40N6O/c1-6-24(17-33-23(3)22(2)25-10-13-32(14-11-25)15-12-30(39)38(32)5)28-18-34-31(35-19-28)27-9-7-8-26(16-27)29-20-36-37(4)21-29/h6-9,16-23,25H,10-15H2,1-5H3/b24-6?,33-17+
• InChIKey: CAEOPNRTAZKKFM-WSPGKRTCSA-N
• XLogP: 6.22
• TPSA: 76.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?

The IUPAC name of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one (CID 123879738) is 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one.

What is the SMILES notation for 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?

The canonical SMILES for 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one is CC=C(/C=N/C(C)C(C)C1CCC2(CCC(=O)N2C)CC1)c1cnc(-c2cccc(-c3cnn(C)c3)c2)nc1.

What is the InChIKey of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?

The InChIKey is CAEOPNRTAZKKFM-WSPGKRTCSA-N. The full InChI is InChI=1S/C32H40N6O/c1-6-24(17-33-23(3)22(2)25-10-13-32(14-11-25)15-12-30(39)38(32)5)28-18-34-31(35-19-28)27-9-7-8-26(16-27)29-20-36-37(4)21-29/h6-9,16-23,25H,10-15H2,1-5H3/b24-6?,33-17+.

What are the key properties of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?

1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one has a molecular weight of 524.71 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 123879738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).