2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid

C47H42Cl2N4O7 — CID 76761661

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

2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid (PubChem CID 76761661) has the molecular formula C47H42Cl2N4O7 and a molecular weight of 845.78 g/mol. Its IUPAC name is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid
• PubChem CID: 76761661
• Molecular Formula: C47H42Cl2N4O7
• Molecular Weight: 845.78 g/mol
• Exact Mass: 844.24
• IUPAC Name: 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid
• SMILES: Cc1nccc(Oc2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3Cc3cccnc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
• InChI: InChI=1S/C47H42Cl2N4O7/c1-28-29(2)51-17-15-42(28)59-37-10-5-30(6-11-37)19-40(47(55)56)52-46(54)41-20-34-21-43-44(22-35(34)25-53(41)24-32-4-3-16-50-23-32)60-45(27-58-43)33-8-12-36(13-9-33)57-26-31-7-14-38(48)39(49)18-31/h3-18,21-23,40-41,45H,19-20,24-27H2,1-2H3,(H,52,54)(H,55,56)
• InChIKey: PYRMFYYKRQOXOA-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 132.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.78
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid (CID 76761661) is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid is Cc1nccc(Oc2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3Cc3cccnc3)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-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid?

The InChIKey is PYRMFYYKRQOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42Cl2N4O7/c1-28-29(2)51-17-15-42(28)59-37-10-5-30(6-11-37)19-40(47(55)56)52-46(54)41-20-34-21-43-44(22-35(34)25-53(41)24-32-4-3-16-50-23-32)60-45(27-58-43)33-8-12-36(13-9-33)57-26-31-7-14-38(48)39(49)18-31/h3-18,21-23,40-41,45H,19-20,24-27H2,1-2H3,(H,52,54)(H,55,56).

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

2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid has a molecular weight of 845.78 g/mol, XLogP of 9.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-3-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 76761661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).