6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile

About 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile

6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile (PubChem CID 58384923) has the molecular formula C26H27FN4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name	6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
PubChem CID	58384923
Molecular Formula	C26H27FN4O2
Molecular Weight	452.56 g/mol
Exact Mass	452.25
IUPAC Name	6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
SMILES	[2H]/C(=C\CN(C)C)C(=O)Cc1cc2c(Nc3c([2H])c([2H])c(F)c(C)c3[2H])c(C#N)cnc2cc1OC([2H])([2H])C
InChI	InChI=1S/C26H27FN4O2/c1-5-33-25-14-24-22(13-18(25)12-21(32)7-6-10-31(3)4)26(19(15-28)16-29-24)30-20-8-9-23(27)17(2)11-20/h6-9,11,13-14,16H,5,10,12H2,1-4H3,(H,29,30)/b7-6+/i5D2,7D,8D,9D,11D
InChIKey	JAZRKVDDBCWOAY-KOXFKSLPSA-N
XLogP	4.93
TPSA	78.25 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile (CID 58384923) is 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile is [2H]/C(=C\CN(C)C)C(=O)Cc1cc2c(Nc3c([2H])c([2H])c(F)c(C)c3[2H])c(C#N)cnc2cc1OC([2H])([2H])C.

What is the InChIKey of 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?

The InChIKey is JAZRKVDDBCWOAY-KOXFKSLPSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-5-33-25-14-24-22(13-18(25)12-21(32)7-6-10-31(3)4)26(19(15-28)16-29-24)30-20-8-9-23(27)17(2)11-20/h6-9,11,13-14,16H,5,10,12H2,1-4H3,(H,29,30)/b7-6+/i5D2,7D,8D,9D,11D.

What are the key properties of 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?

6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 58384923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).