1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C25H22Cl2N4O3 — CID 155636891

About 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155636891) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155636891
• Molecular Formula: C25H22Cl2N4O3
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.11
• IUPAC Name: 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=O)C=C)CC3)cc2c1Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H22Cl2N4O3/c1-4-24(32)31-9-7-16(8-10-31)34-23-12-17-20(13-22(23)33-3)29-14-21(28-2)25(17)30-15-5-6-18(26)19(27)11-15/h4-6,11-14,16H,1,7-10H2,3H3,(H,29,30)
• InChIKey: WCLQYNNEJKDPRI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 68.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155636891) is 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=O)C=C)CC3)cc2c1Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is WCLQYNNEJKDPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-4-24(32)31-9-7-16(8-10-31)34-23-12-17-20(13-22(23)33-3)29-14-21(28-2)25(17)30-15-5-6-18(26)19(27)11-15/h4-6,11-14,16H,1,7-10H2,3H3,(H,29,30).

What are the key properties of 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 497.38 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155636891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).