2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C48H44Cl2N4O8 — CID 76761559

About 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 76761559) has the molecular formula C48H44Cl2N4O8 and a molecular weight of 875.81 g/mol. Its IUPAC name is 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 76761559
• Molecular Formula: C48H44Cl2N4O8
• Molecular Weight: 875.81 g/mol
• Exact Mass: 874.25
• IUPAC Name: 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: Cc1nc(C(=O)N2Cc3cc4c(cc3CC2C(=O)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OCC(c2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)o1
• InChI: InChI=1S/C48H44Cl2N4O8/c1-26-27(2)51-17-15-37(26)32-8-5-30(6-9-32)20-40(48(57)58)53-46(55)41-21-34-22-42-43(23-35(34)24-54(41)47(56)45-28(3)61-29(4)52-45)62-44(25-60-42)33-10-12-36(13-11-33)59-18-16-31-7-14-38(49)39(50)19-31/h5-15,17,19,22-23,40-41,44H,16,18,20-21,24-25H2,1-4H3,(H,53,55)(H,57,58)
• InChIKey: YUEMOCOYBIOLDH-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.81
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The IUPAC name of 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 76761559) is 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is Cc1nc(C(=O)N2Cc3cc4c(cc3CC2C(=O)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OCC(c2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)o1.

What is the InChIKey of 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The InChIKey is YUEMOCOYBIOLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Cl2N4O8/c1-26-27(2)51-17-15-37(26)32-8-5-30(6-9-32)20-40(48(57)58)53-46(55)41-21-34-22-42-43(23-35(34)24-54(41)47(56)45-28(3)61-29(4)52-45)62-44(25-60-42)33-10-12-36(13-11-33)59-18-16-31-7-14-38(49)39(50)19-31/h5-15,17,19,22-23,40-41,44H,16,18,20-21,24-25H2,1-4H3,(H,53,55)(H,57,58).

What are the key properties of 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 875.81 g/mol, XLogP of 8.79, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 76761559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).