4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile

C31H30ClN5O3 — CID 58384909

About 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile

4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile (PubChem CID 58384909) has the molecular formula C31H30ClN5O3 and a molecular weight of 560.09 g/mol. Its IUPAC name is 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile
• PubChem CID: 58384909
• Molecular Formula: C31H30ClN5O3
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.23
• IUPAC Name: 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile
• SMILES: [2H]C([2H])(C)Oc1cc2ncc(C#N)c(Nc3ccc(OC([2H])([2H])c4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C31H30ClN5O3/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24/h5-12,15-17,19H,4,13-14,20H2,1-3H3,(H,35,36)/b9-7+/i4D2,20D2
• InChIKey: GXAJYKKJNRLBLK-PSOJMFHBSA-N
• XLogP: 6.11
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile (CID 58384909) is 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile is [2H]C([2H])(C)Oc1cc2ncc(C#N)c(Nc3ccc(OC([2H])([2H])c4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.

What is the InChIKey of 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

The InChIKey is GXAJYKKJNRLBLK-PSOJMFHBSA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24/h5-12,15-17,19H,4,13-14,20H2,1-3H3,(H,35,36)/b9-7+/i4D2,20D2.

What are the key properties of 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile has a molecular weight of 560.09 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 58384909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).