2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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

C41H40N4O7 — CID 91469823

About 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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-methylphenyl)-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 91469823) has the molecular formula C41H40N4O7 and a molecular weight of 700.79 g/mol. Its IUPAC name is 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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-methylphenyl)-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: 91469823
• Molecular Formula: C41H40N4O7
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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: Cc1ccc(C2COc3cc4c(cc3O2)CN(C(=O)c2nc(C)oc2C)C(C(=O)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)C4)cc1
• InChI: InChI=1S/C41H40N4O7/c1-22-6-10-29(11-7-22)37-21-50-35-18-30-17-34(45(20-31(30)19-36(35)52-37)40(47)38-25(4)51-26(5)43-38)39(46)44-33(41(48)49)16-27-8-12-28(13-9-27)32-14-15-42-24(3)23(32)2/h6-15,18-19,33-34,37H,16-17,20-21H2,1-5H3,(H,44,46)(H,48,49)
• InChIKey: CXOKHLFEXQMQJO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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-methylphenyl)-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 91469823) is 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccc(C2COc3cc4c(cc3O2)CN(C(=O)c2nc(C)oc2C)C(C(=O)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)C4)cc1.

What is the InChIKey of 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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 CXOKHLFEXQMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O7/c1-22-6-10-29(11-7-22)37-21-50-35-18-30-17-34(45(20-31(30)19-36(35)52-37)40(47)38-25(4)51-26(5)43-38)39(46)44-33(41(48)49)16-27-8-12-28(13-9-27)32-14-15-42-24(3)23(32)2/h6-15,18-19,33-34,37H,16-17,20-21H2,1-5H3,(H,44,46)(H,48,49).

What are the key properties of 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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-methylphenyl)-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 700.79 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-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 91469823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).