methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate

C25H29Cl3N4O3 — CID 146251839

About methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate

methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate (PubChem CID 146251839) has the molecular formula C25H29Cl3N4O3 and a molecular weight of 539.89 g/mol. Its IUPAC name is methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate
• PubChem CID: 146251839
• Molecular Formula: C25H29Cl3N4O3
• Molecular Weight: 539.89 g/mol
• Exact Mass: 538.13
• IUPAC Name: methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(O/C(N)=C/C=C(\N)Cl)c2C)CC1
• InChI: InChI=1S/C25H29Cl3N4O3/c1-15-18(14-32-7-5-16(6-8-32)9-24(33)34-2)12-21(17-10-19(26)13-20(27)11-17)31-25(15)35-23(30)4-3-22(28)29/h3-4,10-13,16H,5-9,14,29-30H2,1-2H3/b22-3-,23-4+
• InChIKey: KUPHOVDGWKCMDQ-KQOZZNSWSA-N
• XLogP: 5.36
• TPSA: 103.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.89
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate (CID 146251839) is methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(O/C(N)=C/C=C(\N)Cl)c2C)CC1.

What is the InChIKey of methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The InChIKey is KUPHOVDGWKCMDQ-KQOZZNSWSA-N. The full InChI is InChI=1S/C25H29Cl3N4O3/c1-15-18(14-32-7-5-16(6-8-32)9-24(33)34-2)12-21(17-10-19(26)13-20(27)11-17)31-25(15)35-23(30)4-3-22(28)29/h3-4,10-13,16H,5-9,14,29-30H2,1-2H3/b22-3-,23-4+.

What are the key properties of methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate?

methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate has a molecular weight of 539.89 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[2-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-3-methyl-4-pyridinyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 146251839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).