5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide

C31H52N2O6 — CID 91017668

About 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide (PubChem CID 91017668) has the molecular formula C31H52N2O6 and a molecular weight of 548.77 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide
• PubChem CID: 91017668
• Molecular Formula: C31H52N2O6
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.38
• IUPAC Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)N[C@H]2C[C@@H]3CC[C@@H]2O3)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H52N2O6/c1-19(2)22(14-21-8-10-29(37-6)30(15-21)38-13-7-12-36-5)16-25(32)27(34)18-24(20(3)4)31(35)33-26-17-23-9-11-28(26)39-23/h8,10,15,19-20,22-28,34H,7,9,11-14,16-18,32H2,1-6H3,(H,33,35)/t22?,23-,24?,25?,26-,27?,28-/m0/s1
• InChIKey: RPHSFWYVOXPMAL-GCGZLIFPSA-N
• XLogP: 4.10
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	4.10
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-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide (CID 91017668) is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-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-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide is COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)N[C@H]2C[C@@H]3CC[C@@H]2O3)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-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide?

The InChIKey is RPHSFWYVOXPMAL-GCGZLIFPSA-N. The full InChI is InChI=1S/C31H52N2O6/c1-19(2)22(14-21-8-10-29(37-6)30(15-21)38-13-7-12-36-5)16-25(32)27(34)18-24(20(3)4)31(35)33-26-17-23-9-11-28(26)39-23/h8,10,15,19-20,22-28,34H,7,9,11-14,16-18,32H2,1-6H3,(H,33,35)/t22?,23-,24?,25?,26-,27?,28-/m0/s1.

What are the key properties of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide?

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide has a molecular weight of 548.77 g/mol, XLogP of 4.10, 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-[(1S,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 91017668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).