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

C26H29ClN4O3 — CID 89018007

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

N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide (PubChem CID 89018007) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide
• PubChem CID: 89018007
• Molecular Formula: C26H29ClN4O3
• Molecular Weight: 481.00 g/mol
• Exact Mass: 480.19
• IUPAC Name: N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)C(C)O)cccc12)N(C)C
• InChI: InChI=1S/C26H29ClN4O3/c1-6-8-23(31(4)5)20-11-16(2)30-25-19(20)9-7-10-24(25)34-15-21-18(12-28-14-22(21)27)13-29-26(33)17(3)32/h6-12,14,17,32H,1,13,15H2,2-5H3,(H,29,33)/b23-8-
• InChIKey: CREACGMGIVWOIE-NYAPKIOYSA-N
• XLogP: 4.26
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.00
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide (CID 89018007) is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide.

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

The canonical SMILES for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)C(C)O)cccc12)N(C)C.

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

The InChIKey is CREACGMGIVWOIE-NYAPKIOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-6-8-23(31(4)5)20-11-16(2)30-25-19(20)9-7-10-24(25)34-15-21-18(12-28-14-22(21)27)13-29-26(33)17(3)32/h6-12,14,17,32H,1,13,15H2,2-5H3,(H,29,33)/b23-8-.

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

N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide has a molecular weight of 481.00 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 89018007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).