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

C34H46N4O2 — CID 89018023

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

N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide (PubChem CID 89018023) has the molecular formula C34H46N4O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide
• PubChem CID: 89018023
• Molecular Formula: C34H46N4O2
• Molecular Weight: 542.77 g/mol
• Exact Mass: 542.36
• IUPAC Name: N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(CCC)cncc3CN(C)C(=O)C(C)(CC)CC)cccc12)N(C)C
• InChI: InChI=1S/C34H46N4O2/c1-10-15-25-20-35-21-26(22-38(9)33(39)34(6,12-3)13-4)29(25)23-40-31-18-14-17-27-28(19-24(5)36-32(27)31)30(16-11-2)37(7)8/h11,14,16-21H,2,10,12-13,15,22-23H2,1,3-9H3/b30-16-
• InChIKey: CMRDTTLTFXBSCT-UHBFCERESA-N
• XLogP: 7.34
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.77
LogP ≤ 5	7.34
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 N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide?

The IUPAC name of N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide (CID 89018023) is N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide.

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

The canonical SMILES for N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide is C=C/C=C(/c1cc(C)nc2c(OCc3c(CCC)cncc3CN(C)C(=O)C(C)(CC)CC)cccc12)N(C)C.

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

The InChIKey is CMRDTTLTFXBSCT-UHBFCERESA-N. The full InChI is InChI=1S/C34H46N4O2/c1-10-15-25-20-35-21-26(22-38(9)33(39)34(6,12-3)13-4)29(25)23-40-31-18-14-17-27-28(19-24(5)36-32(27)31)30(16-11-2)37(7)8/h11,14,16-21H,2,10,12-13,15,22-23H2,1,3-9H3/b30-16-.

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

N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide has a molecular weight of 542.77 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide is sourced from PubChem (CID 89018023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).