3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal

C37H35N3O4 — CID 89002232

About 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal

3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal (PubChem CID 89002232) has the molecular formula C37H35N3O4 and a molecular weight of 585.70 g/mol. Its IUPAC name is 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal.

Molecular Properties

• Compound Name: 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal
• PubChem CID: 89002232
• Molecular Formula: C37H35N3O4
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.26
• IUPAC Name: 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal
• SMILES: Cc1ccc(-c2nc(C(=O)N3CCC(CCC=O)(c4ccc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C37H35N3O4/c1-26-7-9-28(10-8-26)35-38-32(25-40(35)31-13-14-33-34(24-31)44-22-21-43-33)36(42)39-18-16-37(17-19-39,15-4-20-41)30-12-11-27-5-2-3-6-29(27)23-30/h2-3,5-14,20,23-25H,4,15-19,21-22H2,1H3
• InChIKey: VXAVUWAGEWLEPS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal?

The IUPAC name of 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal (CID 89002232) is 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal.

What is the SMILES notation for 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal?

The canonical SMILES for 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal is Cc1ccc(-c2nc(C(=O)N3CCC(CCC=O)(c4ccc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal?

The InChIKey is VXAVUWAGEWLEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O4/c1-26-7-9-28(10-8-26)35-38-32(25-40(35)31-13-14-33-34(24-31)44-22-21-43-33)36(42)39-18-16-37(17-19-39,15-4-20-41)30-12-11-27-5-2-3-6-29(27)23-30/h2-3,5-14,20,23-25H,4,15-19,21-22H2,1H3.

What are the key properties of 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal?

3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal has a molecular weight of 585.70 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-naphthalen-2-ylpiperidin-4-yl]propanal is sourced from PubChem (CID 89002232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).