5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide

C30H53N3O5 — CID 90741295

About 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide (PubChem CID 90741295) has the molecular formula C30H53N3O5 and a molecular weight of 535.77 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide
• PubChem CID: 90741295
• Molecular Formula: C30H53N3O5
• Molecular Weight: 535.77 g/mol
• Exact Mass: 535.40
• IUPAC Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)N[C@@H]2CCN(C)C2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H53N3O5/c1-20(2)23(15-22-9-10-28(37-7)29(16-22)38-14-8-13-36-6)17-26(31)27(34)18-25(21(3)4)30(35)32-24-11-12-33(5)19-24/h9-10,16,20-21,23-27,34H,8,11-15,17-19,31H2,1-7H3,(H,32,35)/t23?,24-,25?,26?,27?/m1/s1
• InChIKey: NROUNHHCLDNQTF-BHTQZSDESA-N
• XLogP: 3.49
• TPSA: 106.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide (CID 90741295) is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide is COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)N[C@@H]2CCN(C)C2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide?

The InChIKey is NROUNHHCLDNQTF-BHTQZSDESA-N. The full InChI is InChI=1S/C30H53N3O5/c1-20(2)23(15-22-9-10-28(37-7)29(16-22)38-14-8-13-36-6)17-26(31)27(34)18-25(21(3)4)30(35)32-24-11-12-33(5)19-24/h9-10,16,20-21,23-27,34H,8,11-15,17-19,31H2,1-7H3,(H,32,35)/t23?,24-,25?,26?,27?/m1/s1.

What are the key properties of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide?

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide has a molecular weight of 535.77 g/mol, XLogP of 3.49, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 90741295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).