2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

C47H39Cl2N5O8S — CID 76761579

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

2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 76761579) has the molecular formula C47H39Cl2N5O8S and a molecular weight of 904.83 g/mol. Its IUPAC name is 2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• PubChem CID: 76761579
• Molecular Formula: C47H39Cl2N5O8S
• Molecular Weight: 904.83 g/mol
• Exact Mass: 903.19
• IUPAC Name: 2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• SMILES: Cc1cc(N)ncc1S(=O)(=O)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
• InChI: InChI=1S/C47H39Cl2N5O8S/c1-27-16-45(51)52-23-44(27)63(58,59)54-24-35-21-42-41(61-26-43(62-42)33-11-13-36(14-12-33)60-25-30-6-15-37(48)38(49)17-30)20-34(35)19-40(54)46(55)53-39(47(56)57)18-28-2-7-31(8-3-28)32-9-4-29(22-50)5-10-32/h2-17,20-21,23,39-40,43H,18-19,24-26H2,1H3,(H2,51,52)(H,53,55)(H,56,57)
• InChIKey: YQXQZSXQVMPQIG-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 194.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.83
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 76761579) is 2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

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

The canonical SMILES for 2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is Cc1cc(N)ncc1S(=O)(=O)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.

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

The InChIKey is YQXQZSXQVMPQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39Cl2N5O8S/c1-27-16-45(51)52-23-44(27)63(58,59)54-24-35-21-42-41(61-26-43(62-42)33-11-13-36(14-12-33)60-25-30-6-15-37(48)38(49)17-30)20-34(35)19-40(54)46(55)53-39(47(56)57)18-28-2-7-31(8-3-28)32-9-4-29(22-50)5-10-32/h2-17,20-21,23,39-40,43H,18-19,24-26H2,1H3,(H2,51,52)(H,53,55)(H,56,57).

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

2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 904.83 g/mol, XLogP of 7.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(6-amino-4-methyl-3-pyridinyl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 76761579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).