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

C48H41Cl2FN4O8 — CID 76761715

IUPAC2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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
SMILESCc1nccc(Oc2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)Nc3cccc(F)c3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H41Cl2FN4O8/c1-27-28(2)52-17-16-42(27)62-37-11-6-29(7-12-37)19-40(47(57)58)54-46(56)41-20-32-21-43-44(22-33(32)24-55(41)48(59)53-35-5-3-4-34(51)23-35)63-45(26-61-43)31-9-13-36(14-10-31)60-25-30-8-15-38(49)39(50)18-30/h3-18,21-23,40-41,45H,19-20,24-26H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)
InChIKeyREZQYJSGMOYNHE-UHFFFAOYSA-N
MW891.78 g/mol
LogP9.80
Rot. Bonds12

About 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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-[(3-fluorophenyl)carbamoyl]-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 76761715) has the molecular formula C48H41Cl2FN4O8 and a molecular weight of 891.78 g/mol. Its IUPAC name is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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 Name2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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 CID76761715
Molecular FormulaC48H41Cl2FN4O8
Molecular Weight891.78 g/mol
Exact Mass890.23
IUPAC Name2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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
SMILESCc1nccc(Oc2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)Nc3cccc(F)c3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H41Cl2FN4O8/c1-27-28(2)52-17-16-42(27)62-37-11-6-29(7-12-37)19-40(47(57)58)54-46(56)41-20-32-21-43-44(22-33(32)24-55(41)48(59)53-35-5-3-4-34(51)23-35)63-45(26-61-43)31-9-13-36(14-10-31)60-25-30-8-15-38(49)39(50)18-30/h3-18,21-23,40-41,45H,19-20,24-26H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)
InChIKeyREZQYJSGMOYNHE-UHFFFAOYSA-N
XLogP9.80
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.78
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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-[(3-fluorophenyl)carbamoyl]-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 76761715) is 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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-[(3-fluorophenyl)carbamoyl]-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-[(3-fluorophenyl)carbamoyl]-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(cc4CN3C(=O)Nc3cccc(F)c3)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-[(3-fluorophenyl)carbamoyl]-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 REZQYJSGMOYNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41Cl2FN4O8/c1-27-28(2)52-17-16-42(27)62-37-11-6-29(7-12-37)19-40(47(57)58)54-46(56)41-20-32-21-43-44(22-33(32)24-55(41)48(59)53-35-5-3-4-34(51)23-35)63-45(26-61-43)31-9-13-36(14-10-31)60-25-30-8-15-38(49)39(50)18-30/h3-18,21-23,40-41,45H,19-20,24-26H2,1-2H3,(H,53,59)(H,54,56)(H,57,58).
What are the key properties of 2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-fluorophenyl)carbamoyl]-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-[(3-fluorophenyl)carbamoyl]-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 891.78 g/mol, XLogP of 9.80, 12 rotatable bonds, 3 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-[(3-fluorophenyl)carbamoyl]-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 76761715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).