2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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

C47H47Cl2N3O8 — CID 76761908

About 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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 76761908) has the molecular formula C47H47Cl2N3O8 and a molecular weight of 852.81 g/mol. Its IUPAC name is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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: 76761908
• Molecular Formula: C47H47Cl2N3O8
• Molecular Weight: 852.81 g/mol
• Exact Mass: 851.27
• IUPAC Name: 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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: Cc1nccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)OCC(C)(C)C)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
• InChI: InChI=1S/C47H47Cl2N3O8/c1-27-28(2)50-17-16-36(27)31-9-6-29(7-10-31)19-39(45(54)55)51-44(53)40-20-33-21-41-42(22-34(33)23-52(40)46(56)59-26-47(3,4)5)60-43(25-58-41)32-11-13-35(14-12-32)57-24-30-8-15-37(48)38(49)18-30/h6-18,21-22,39-40,43H,19-20,23-26H2,1-5H3,(H,51,53)(H,54,55)
• InChIKey: FNKCMVYRCDTDQJ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 136.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.81
LogP ≤ 5	9.49
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-(2,2-dimethylpropoxycarbonyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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 76761908) is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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 Cc1nccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)OCC(C)(C)C)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C.

What is the InChIKey of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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 FNKCMVYRCDTDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47Cl2N3O8/c1-27-28(2)50-17-16-36(27)31-9-6-29(7-10-31)19-39(45(54)55)51-44(53)40-20-33-21-41-42(22-34(33)23-52(40)46(56)59-26-47(3,4)5)60-43(25-58-41)32-11-13-35(14-12-32)57-24-30-8-15-37(48)38(49)18-30/h6-18,21-22,39-40,43H,19-20,23-26H2,1-5H3,(H,51,53)(H,54,55).

What are the key properties of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,2-dimethylpropoxycarbonyl)-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 852.81 g/mol, XLogP of 9.49, 11 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-(2,2-dimethylpropoxycarbonyl)-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 76761908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).