1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone

C24H24ClN3O2 — CID 89018047

About 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone

1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone (PubChem CID 89018047) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone
• PubChem CID: 89018047
• Molecular Formula: C24H24ClN3O2
• Molecular Weight: 421.93 g/mol
• Exact Mass: 421.16
• IUPAC Name: 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3C(C)=O)cccc12)N(C)C
• InChI: InChI=1S/C24H24ClN3O2/c1-6-8-22(28(4)5)18-11-15(2)27-24-17(18)9-7-10-23(24)30-14-20-19(16(3)29)12-26-13-21(20)25/h6-13H,1,14H2,2-5H3/b22-8-
• InChIKey: CHSDZCCRJULHDR-UYOCIXKTSA-N
• XLogP: 5.46
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.93
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone (CID 89018047) is 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3C(C)=O)cccc12)N(C)C.

What is the InChIKey of 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone?

The InChIKey is CHSDZCCRJULHDR-UYOCIXKTSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-6-8-22(28(4)5)18-11-15(2)27-24-17(18)9-7-10-23(24)30-14-20-19(16(3)29)12-26-13-21(20)25/h6-13H,1,14H2,2-5H3/b22-8-.

What are the key properties of 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone?

1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone has a molecular weight of 421.93 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 89018047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).