N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide

C29H36N4O2 — CID 88952806

About N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide

N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide (PubChem CID 88952806) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide
• PubChem CID: 88952806
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(C)ccnc3CNC(=O)C(C)C)cccc12)N(C)CC
• InChI: InChI=1S/C29H36N4O2/c1-8-11-26(33(7)9-2)23-16-21(6)32-28-22(23)12-10-13-27(28)35-18-24-20(5)14-15-30-25(24)17-31-29(34)19(3)4/h8,10-16,19H,1,9,17-18H2,2-7H3,(H,31,34)/b26-11-
• InChIKey: MRDZSUNUSFRCOY-RAWMCFOBSA-N
• XLogP: 5.58
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
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 N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide (CID 88952806) is N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide is C=C/C=C(/c1cc(C)nc2c(OCc3c(C)ccnc3CNC(=O)C(C)C)cccc12)N(C)CC.

What is the InChIKey of N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide?

The InChIKey is MRDZSUNUSFRCOY-RAWMCFOBSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-8-11-26(33(7)9-2)23-16-21(6)32-28-22(23)12-10-13-27(28)35-18-24-20(5)14-15-30-25(24)17-31-29(34)19(3)4/h8,10-16,19H,1,9,17-18H2,2-7H3,(H,31,34)/b26-11-.

What are the key properties of N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide?

N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide has a molecular weight of 472.63 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 88952806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).