2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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

C48H46N4O8 — CID 76761867

About 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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 76761867) has the molecular formula C48H46N4O8 and a molecular weight of 806.92 g/mol. Its IUPAC name is 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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: 76761867
• Molecular Formula: C48H46N4O8
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.33
• IUPAC Name: 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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(OCCc3ccccc3)cc2)O4)c(C)o1
• InChI: InChI=1S/C48H46N4O8/c1-28-29(2)49-20-18-39(28)34-12-10-33(11-13-34)22-40(48(55)56)51-46(53)41-23-36-24-42-43(25-37(36)26-52(41)47(54)45-30(3)59-31(4)50-45)60-44(27-58-42)35-14-16-38(17-15-35)57-21-19-32-8-6-5-7-9-32/h5-18,20,24-25,40-41,44H,19,21-23,26-27H2,1-4H3,(H,51,53)(H,55,56)
• InChIKey: XBGBGMRQXAYWEF-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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 76761867) is 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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(OCCc3ccccc3)cc2)O4)c(C)o1.

What is the InChIKey of 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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 XBGBGMRQXAYWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O8/c1-28-29(2)49-20-18-39(28)34-12-10-33(11-13-34)22-40(48(55)56)51-46(53)41-23-36-24-42-43(25-37(36)26-52(41)47(54)45-30(3)59-31(4)50-45)60-44(27-58-42)35-14-16-38(17-15-35)57-21-19-32-8-6-5-7-9-32/h5-18,20,24-25,40-41,44H,19,21-23,26-27H2,1-4H3,(H,51,53)(H,55,56).

What are the key properties of 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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 806.92 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(2-phenylethoxy)phenyl]-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 76761867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).