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

C51H45Cl2N5O9S — CID 76761595

IUPAC3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
SMILESCc1nc(N2CCOCC2)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
InChIInChI=1S/C51H45Cl2N5O9S/c1-31-48(16-17-49(55-31)57-18-20-64-21-19-57)68(62,63)58-28-39-26-46-45(66-30-47(67-46)37-11-13-40(14-12-37)65-29-34-6-15-41(52)42(53)22-34)25-38(39)24-44(58)50(59)56-43(51(60)61)23-32-2-7-35(8-3-32)36-9-4-33(27-54)5-10-36/h2-17,22,25-26,43-44,47H,18-21,23-24,28-30H2,1H3,(H,56,59)(H,60,61)
InChIKeyDGWNLCOMTGYXCM-UHFFFAOYSA-N
MW974.92 g/mol
LogP8.09
Rot. Bonds13

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

3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 76761595) has the molecular formula C51H45Cl2N5O9S and a molecular weight of 974.92 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
PubChem CID76761595
Molecular FormulaC51H45Cl2N5O9S
Molecular Weight974.92 g/mol
Exact Mass973.23
IUPAC Name3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
SMILESCc1nc(N2CCOCC2)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
InChIInChI=1S/C51H45Cl2N5O9S/c1-31-48(16-17-49(55-31)57-18-20-64-21-19-57)68(62,63)58-28-39-26-46-45(66-30-47(67-46)37-11-13-40(14-12-37)65-29-34-6-15-41(52)42(53)22-34)25-38(39)24-44(58)50(59)56-43(51(60)61)23-32-2-7-35(8-3-32)36-9-4-33(27-54)5-10-36/h2-17,22,25-26,43-44,47H,18-21,23-24,28-30H2,1H3,(H,56,59)(H,60,61)
InChIKeyDGWNLCOMTGYXCM-UHFFFAOYSA-N
XLogP8.09
TPSA180.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.92
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 76761595) is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is Cc1nc(N2CCOCC2)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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is DGWNLCOMTGYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45Cl2N5O9S/c1-31-48(16-17-49(55-31)57-18-20-64-21-19-57)68(62,63)58-28-39-26-46-45(66-30-47(67-46)37-11-13-40(14-12-37)65-29-34-6-15-41(52)42(53)22-34)25-38(39)24-44(58)50(59)56-43(51(60)61)23-32-2-7-35(8-3-32)36-9-4-33(27-54)5-10-36/h2-17,22,25-26,43-44,47H,18-21,23-24,28-30H2,1H3,(H,56,59)(H,60,61).
What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 974.92 g/mol, XLogP of 8.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 76761595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).