3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

C50H37Cl2N3O7 — CID 76761877

About 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 76761877) has the molecular formula C50H37Cl2N3O7 and a molecular weight of 862.77 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 76761877
• Molecular Formula: C50H37Cl2N3O7
• Molecular Weight: 862.77 g/mol
• Exact Mass: 861.20
• IUPAC Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)C#Cc3ccccc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C50H37Cl2N3O7/c51-41-20-10-34(22-42(41)52)29-60-40-18-16-37(17-19-40)47-30-61-45-25-38-24-44(55(28-39(38)26-46(45)62-47)48(56)21-11-31-4-2-1-3-5-31)49(57)54-43(50(58)59)23-32-6-12-35(13-7-32)36-14-8-33(27-53)9-15-36/h1-10,12-20,22,25-26,43-44,47H,23-24,28-30H2,(H,54,57)(H,58,59)
• InChIKey: FUEWTSQUZDUBBJ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.77
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 76761877) is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)C#Cc3ccccc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1.

What is the InChIKey of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The InChIKey is FUEWTSQUZDUBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37Cl2N3O7/c51-41-20-10-34(22-42(41)52)29-60-40-18-16-37(17-19-40)47-30-61-45-25-38-24-44(55(28-39(38)26-46(45)62-47)48(56)21-11-31-4-2-1-3-5-31)49(57)54-43(50(58)59)23-32-6-12-35(13-7-32)36-14-8-33(27-53)9-15-36/h1-10,12-20,22,25-26,43-44,47H,23-24,28-30H2,(H,54,57)(H,58,59).

What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 862.77 g/mol, XLogP of 8.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 76761877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).