5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

C30H53N3O6 — CID 56663749

About 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 56663749) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
• PubChem CID: 56663749
• Molecular Formula: C30H53N3O6
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.39
• IUPAC Name: 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CC(C)C(=O)NCCN2CCC(O)CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H53N3O6/c1-21(2)24(18-23-7-8-28(38-5)29(19-23)39-16-6-15-37-4)20-26(31)27(35)17-22(3)30(36)32-11-14-33-12-9-25(34)10-13-33/h7-8,19,21-22,24-27,34-35H,6,9-18,20,31H2,1-5H3,(H,32,36)
• InChIKey: LZILKNLWAYFBJV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 126.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?

The IUPAC name of 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 56663749) is 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

What is the SMILES notation for 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?

The canonical SMILES for 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is COCCCOc1cc(CC(CC(N)C(O)CC(C)C(=O)NCCN2CCC(O)CC2)C(C)C)ccc1OC.

What is the InChIKey of 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?

The InChIKey is LZILKNLWAYFBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-21(2)24(18-23-7-8-28(38-5)29(19-23)39-16-6-15-37-4)20-26(31)27(35)17-22(3)30(36)32-11-14-33-12-9-25(34)10-13-33/h7-8,19,21-22,24-27,34-35H,6,9-18,20,31H2,1-5H3,(H,32,36).

What are the key properties of 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?

5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 551.77 g/mol, XLogP of 2.60, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 56663749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).