7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid

C39H36N4O7 — CID 159421060

About 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid

7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid (PubChem CID 159421060) has the molecular formula C39H36N4O7 and a molecular weight of 672.74 g/mol. Its IUPAC name is 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid
• PubChem CID: 159421060
• Molecular Formula: C39H36N4O7
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.26
• IUPAC Name: 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid
• SMILES: C=C(CC(=O)CCCNCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C39H36N4O7/c1-25-13-31(22-42-10-4-6-32(44)14-26(2)39(45)46)37(49-23-28-15-27(18-40)20-43-21-28)17-36(25)50-24-30-5-3-7-33(34(30)19-41)29-8-9-35-38(16-29)48-12-11-47-35/h3,5,7-9,13,15-17,20-21,42H,2,4,6,10-12,14,22-24H2,1H3,(H,45,46)
• InChIKey: LPTQIRYSMMEZLS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 163.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid?

The IUPAC name of 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid (CID 159421060) is 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid.

What is the SMILES notation for 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid?

The canonical SMILES for 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid is C=C(CC(=O)CCCNCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid?

The InChIKey is LPTQIRYSMMEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O7/c1-25-13-31(22-42-10-4-6-32(44)14-26(2)39(45)46)37(49-23-28-15-27(18-40)20-43-21-28)17-36(25)50-24-30-5-3-7-33(34(30)19-41)29-8-9-35-38(16-29)48-12-11-47-35/h3,5,7-9,13,15-17,20-21,42H,2,4,6,10-12,14,22-24H2,1H3,(H,45,46).

What are the key properties of 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid?

7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid has a molecular weight of 672.74 g/mol, XLogP of 6.20, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-2-methylidene-4-oxoheptanoic acid is sourced from PubChem (CID 159421060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).