4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile

C160H160Cl5N25O15 — CID 157492617

IUPAC4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile
SMILES[2H]/C(=C\C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])C([2H])([2H])N(C)C([2H])([2H])[2H].[2H]/C(C(=O)Cc1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C.[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H].[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OC([2H])([2H])C)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H].[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H]
InChIInChI=1S/5C32H32ClN5O3/c5*1-5-40-31-17-29-27(15-22(31)14-26(39)10-7-13-38(3)4)32(23(18-34)19-35-29)37-24-11-12-30(28(33)16-24)41-20-25-9-6-8-21(2)36-25/h5*6-12,15-17,19H,5,13-14,20H2,1-4H3,(H,35,37)/b5*10-7+/i1D3,3D3,5D2,6D,7D,8D,9D,11D,12D,13D2,15D,16D,17D,19D;1D3,5D2,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D;6D,7D,8D,9D,10D,11D,12D,13D2,15D,16D,17D,19D;5D2,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D;6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D
InChIKeyBXLOUXUWHNVMSD-RVRARGCASA-N
MW2923.91 g/mol
LogP32.07
Rot. Bonds63

About 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile

4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile (PubChem CID 157492617) has the molecular formula C160H160Cl5N25O15 and a molecular weight of 2923.91 g/mol. Its IUPAC name is 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile
PubChem CID157492617
Molecular FormulaC160H160Cl5N25O15
Molecular Weight2923.91 g/mol
Exact Mass2919.56
IUPAC Name4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile
SMILES[2H]/C(=C\C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])C([2H])([2H])N(C)C([2H])([2H])[2H].[2H]/C(C(=O)Cc1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C.[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H].[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OC([2H])([2H])C)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H].[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H]
InChIInChI=1S/5C32H32ClN5O3/c5*1-5-40-31-17-29-27(15-22(31)14-26(39)10-7-13-38(3)4)32(23(18-34)19-35-29)37-24-11-12-30(28(33)16-24)41-20-25-9-6-8-21(2)36-25/h5*6-12,15-17,19H,5,13-14,20H2,1-4H3,(H,35,37)/b5*10-7+/i1D3,3D3,5D2,6D,7D,8D,9D,11D,12D,13D2,15D,16D,17D,19D;1D3,5D2,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D;6D,7D,8D,9D,10D,11D,12D,13D2,15D,16D,17D,19D;5D2,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D;6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D
InChIKeyBXLOUXUWHNVMSD-RVRARGCASA-N
XLogP32.07
TPSA501.85 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds63
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002923.91
LogP ≤ 532.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile (CID 157492617) is 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile is [2H]/C(=C\C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])C([2H])([2H])N(C)C([2H])([2H])[2H].[2H]/C(C(=O)Cc1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C.[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H].[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OC([2H])([2H])C)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H].[2H]/C(CN(C)C)=C(/[2H])C(=O)Cc1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OCc4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H].
What is the InChIKey of 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile?
The InChIKey is BXLOUXUWHNVMSD-RVRARGCASA-N. The full InChI is InChI=1S/5C32H32ClN5O3/c5*1-5-40-31-17-29-27(15-22(31)14-26(39)10-7-13-38(3)4)32(23(18-34)19-35-29)37-24-11-12-30(28(33)16-24)41-20-25-9-6-8-21(2)36-25/h5*6-12,15-17,19H,5,13-14,20H2,1-4H3,(H,35,37)/b5*10-7+/i1D3,3D3,5D2,6D,7D,8D,9D,11D,12D,13D2,15D,16D,17D,19D;1D3,5D2,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D;6D,7D,8D,9D,10D,11D,12D,13D2,15D,16D,17D,19D;5D2,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D;6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,19D.
What are the key properties of 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile?
4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile has a molecular weight of 2923.91 g/mol, XLogP of 32.07, 63 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3,4-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-ethoxy-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 157492617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).