4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile

C31H30ClN5O3 — CID 58384918

About 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile (PubChem CID 58384918) has the molecular formula C31H30ClN5O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile
• PubChem CID: 58384918
• Molecular Formula: C31H30ClN5O3
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.26
• IUPAC Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile
• SMILES: [2H]/C(=C\CN(C)C([2H])([2H])[2H])C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OC([2H])([2H])C([2H])([2H])[2H]
• 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+/i1D3,2D3,4D2,9D
• InChIKey: GXAJYKKJNRLBLK-HZXPBUOHSA-N
• XLogP: 6.11
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.12
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-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile (CID 58384918) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile is [2H]/C(=C\CN(C)C([2H])([2H])[2H])C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OC([2H])([2H])C([2H])([2H])[2H].

What is the InChIKey of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile?

The InChIKey is GXAJYKKJNRLBLK-HZXPBUOHSA-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+/i1D3,2D3,4D2,9D.

What are the key properties of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile?

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile has a molecular weight of 565.12 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 58384918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).