N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide

C39H41N3O6 — CID 155375189

About N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide

N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide (PubChem CID 155375189) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide
• PubChem CID: 155375189
• Molecular Formula: C39H41N3O6
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.30
• IUPAC Name: N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide
• SMILES: Cc1cc(CN(C)CCCNC(=O)C2CO2)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C39H41N3O6/c1-26-17-32(22-42(3)14-6-13-41-39(43)38-25-48-38)36(46-23-29-8-4-7-28(18-29)21-40)20-35(26)47-24-31-9-5-10-33(27(31)2)30-11-12-34-37(19-30)45-16-15-44-34/h4-5,7-12,17-20,38H,6,13-16,22-25H2,1-3H3,(H,41,43)
• InChIKey: SZQLVLFECSTKLK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 105.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

The IUPAC name of N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide (CID 155375189) is N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide.

What is the SMILES notation for N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

The canonical SMILES for N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide is Cc1cc(CN(C)CCCNC(=O)C2CO2)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.

What is the InChIKey of N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

The InChIKey is SZQLVLFECSTKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O6/c1-26-17-32(22-42(3)14-6-13-41-39(43)38-25-48-38)36(46-23-29-8-4-7-28(18-29)21-40)20-35(26)47-24-31-9-5-10-33(27(31)2)30-11-12-34-37(19-30)45-16-15-44-34/h4-5,7-12,17-20,38H,6,13-16,22-25H2,1-3H3,(H,41,43).

What are the key properties of N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide has a molecular weight of 647.77 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]propyl]oxirane-2-carboxamide is sourced from PubChem (CID 155375189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).