1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone

C31H38N4O — CID 177355574

About 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone

1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone (PubChem CID 177355574) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone
• PubChem CID: 177355574
• Molecular Formula: C31H38N4O
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.30
• IUPAC Name: 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone
• SMILES: C=C(/C=C(\C)CN1CCC(c2ccc(C(C)=O)cc2)CC1)/C(=C\C=N\C)c1ccc2c(c1)CN(C)N2
• InChI: InChI=1S/C31H38N4O/c1-22(20-35-16-13-27(14-17-35)26-8-6-25(7-9-26)24(3)36)18-23(2)30(12-15-32-4)28-10-11-31-29(19-28)21-34(5)33-31/h6-12,15,18-19,27,33H,2,13-14,16-17,20-21H2,1,3-5H3/b22-18+,30-12+,32-15+
• InChIKey: DFQHFYUYXRQMDJ-CIYDHCLLSA-N
• XLogP: 6.13
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone (CID 177355574) is 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone is C=C(/C=C(\C)CN1CCC(c2ccc(C(C)=O)cc2)CC1)/C(=C\C=N\C)c1ccc2c(c1)CN(C)N2.

What is the InChIKey of 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone?

The InChIKey is DFQHFYUYXRQMDJ-CIYDHCLLSA-N. The full InChI is InChI=1S/C31H38N4O/c1-22(20-35-16-13-27(14-17-35)26-8-6-25(7-9-26)24(3)36)18-23(2)30(12-15-32-4)28-10-11-31-29(19-28)21-34(5)33-31/h6-12,15,18-19,27,33H,2,13-14,16-17,20-21H2,1,3-5H3/b22-18+,30-12+,32-15+.

What are the key properties of 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone?

1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone has a molecular weight of 482.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 177355574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).