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

C32H32ClN5O3 — CID 58385129

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

4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile (PubChem CID 58385129) has the molecular formula C32H32ClN5O3 and a molecular weight of 585.18 g/mol. Its IUPAC name is 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile
• PubChem CID: 58385129
• Molecular Formula: C32H32ClN5O3
• Molecular Weight: 585.18 g/mol
• Exact Mass: 584.31
• IUPAC Name: 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile
• SMILES: [2H]c1nc2c([2H])c(OC([2H])([2H])C)c(CC(=O)/C=C/C([2H])([2H])N(C)C)c([2H])c2c(Nc2c([2H])c([2H])c(OC([2H])([2H])c3nc(C)c([2H])c([2H])c3[2H])c(Cl)c2[2H])c1C#N
• InChI: InChI=1S/C32H32ClN5O3/c1-5-40-31-17-29-27(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/h6-12,15-17,19H,5,13-14,20H2,1-4H3,(H,35,37)/b10-7+/i5D2,6D,8D,9D,11D,12D,13D2,15D,16D,17D,19D,20D2
• InChIKey: BLUDOZUJGDPPMA-CJARMGLOSA-N
• XLogP: 6.41
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.18
LogP ≤ 5	6.41
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-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile (CID 58385129) is 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile is [2H]c1nc2c([2H])c(OC([2H])([2H])C)c(CC(=O)/C=C/C([2H])([2H])N(C)C)c([2H])c2c(Nc2c([2H])c([2H])c(OC([2H])([2H])c3nc(C)c([2H])c([2H])c3[2H])c(Cl)c2[2H])c1C#N.

What is the InChIKey of 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

The InChIKey is BLUDOZUJGDPPMA-CJARMGLOSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-5-40-31-17-29-27(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/h6-12,15-17,19H,5,13-14,20H2,1-4H3,(H,35,37)/b10-7+/i5D2,6D,8D,9D,11D,12D,13D2,15D,16D,17D,19D,20D2.

What are the key properties of 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile has a molecular weight of 585.18 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 58385129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).