3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid

C52H47Cl2N5O8S — CID 76761591

About 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid

3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid (PubChem CID 76761591) has the molecular formula C52H47Cl2N5O8S and a molecular weight of 972.95 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid
• PubChem CID: 76761591
• Molecular Formula: C52H47Cl2N5O8S
• Molecular Weight: 972.95 g/mol
• Exact Mass: 971.25
• IUPAC Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid
• SMILES: Cc1nc(NCC2CCC2)ccc1S(=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/C52H47Cl2N5O8S/c1-31-49(19-20-50(57-31)56-27-34-3-2-4-34)68(63,64)59-28-40-25-47-46(66-30-48(67-47)38-14-16-41(17-15-38)65-29-35-9-18-42(53)43(54)21-35)24-39(40)23-45(59)51(60)58-44(52(61)62)22-32-5-10-36(11-6-32)37-12-7-33(26-55)8-13-37/h5-21,24-25,34,44-45,48H,2-4,22-23,27-30H2,1H3,(H,56,57)(H,58,60)(H,61,62)
• InChIKey: KRHSGRFNDZLQHR-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 180.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.95
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid?

The IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid (CID 76761591) is 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid.

What is the SMILES notation for 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid?

The canonical SMILES for 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid is Cc1nc(NCC2CCC2)ccc1S(=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 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid?

The InChIKey is KRHSGRFNDZLQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47Cl2N5O8S/c1-31-49(19-20-50(57-31)56-27-34-3-2-4-34)68(63,64)59-28-40-25-47-46(66-30-48(67-47)38-14-16-41(17-15-38)65-29-35-9-18-42(53)43(54)21-35)24-39(40)23-45(59)51(60)58-44(52(61)62)22-32-5-10-36(11-6-32)37-12-7-33(26-55)8-13-37/h5-21,24-25,34,44-45,48H,2-4,22-23,27-30H2,1H3,(H,56,57)(H,58,60)(H,61,62).

What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid?

3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid has a molecular weight of 972.95 g/mol, XLogP of 9.47, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[7-[[6-(cyclobutylmethylamino)-2-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]propanoic acid is sourced from PubChem (CID 76761591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).