2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C41H38Cl2N4O7 — CID 90696948

About 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 90696948) has the molecular formula C41H38Cl2N4O7 and a molecular weight of 769.68 g/mol. Its IUPAC name is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 90696948
• Molecular Formula: C41H38Cl2N4O7
• Molecular Weight: 769.68 g/mol
• Exact Mass: 768.21
• IUPAC Name: 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
• SMILES: Cc1ccc(CC(NC(=O)C2Cc3cc4c(cc3CN2C(=O)c2cc(C)nn2C)OC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)CO4)C(=O)O)cc1
• InChI: InChI=1S/C41H38Cl2N4O7/c1-23-4-6-25(7-5-23)16-33(41(50)51)44-39(48)34-17-28-18-36-37(19-29(28)20-47(34)40(49)35-14-24(2)45-46(35)3)54-38(22-53-36)27-9-11-30(12-10-27)52-21-26-8-13-31(42)32(43)15-26/h4-15,18-19,33-34,38H,16-17,20-22H2,1-3H3,(H,44,48)(H,50,51)
• InChIKey: ACJZDFWVBDWXKF-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 132.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.68
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 90696948) is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

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

The canonical SMILES for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(NC(=O)C2Cc3cc4c(cc3CN2C(=O)c2cc(C)nn2C)OC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)CO4)C(=O)O)cc1.

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

The InChIKey is ACJZDFWVBDWXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2N4O7/c1-23-4-6-25(7-5-23)16-33(41(50)51)44-39(48)34-17-28-18-36-37(19-29(28)20-47(34)40(49)35-14-24(2)45-46(35)3)54-38(22-53-36)27-9-11-30(12-10-27)52-21-26-8-13-31(42)32(43)15-26/h4-15,18-19,33-34,38H,16-17,20-22H2,1-3H3,(H,44,48)(H,50,51).

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

2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 769.68 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 90696948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).