(2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride

C25H46Cl2N2O4 — CID 11237533

About (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride

(2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride (PubChem CID 11237533) has the molecular formula C25H46Cl2N2O4 and a molecular weight of 509.56 g/mol. Its IUPAC name is (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride
• PubChem CID: 11237533
• Molecular Formula: C25H46Cl2N2O4
• Molecular Weight: 509.56 g/mol
• Exact Mass: 508.28
• IUPAC Name: (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CCCCC2)C(C)C)ccc1OC.Cl.Cl
• InChI: InChI=1S/C25H44N2O4.2ClH/c1-19(2)21(17-22(26)23(28)18-27-11-6-5-7-12-27)15-20-9-10-24(30-4)25(16-20)31-14-8-13-29-3;;/h9-10,16,19,21-23,28H,5-8,11-15,17-18,26H2,1-4H3;2*1H/t21-,22-,23-;;/m0../s1
• InChIKey: PGYGCWUATFHZDR-XQCXOTTHSA-N
• XLogP: 4.33
• TPSA: 77.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride?

The IUPAC name of (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride (CID 11237533) is (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride.

What is the SMILES notation for (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride?

The canonical SMILES for (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CCCCC2)C(C)C)ccc1OC.Cl.Cl.

What is the InChIKey of (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride?

The InChIKey is PGYGCWUATFHZDR-XQCXOTTHSA-N. The full InChI is InChI=1S/C25H44N2O4.2ClH/c1-19(2)21(17-22(26)23(28)18-27-11-6-5-7-12-27)15-20-9-10-24(30-4)25(16-20)31-14-8-13-29-3;;/h9-10,16,19,21-23,28H,5-8,11-15,17-18,26H2,1-4H3;2*1H/t21-,22-,23-;;/m0../s1.

What are the key properties of (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride?

(2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride has a molecular weight of 509.56 g/mol, XLogP of 4.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride is sourced from PubChem (CID 11237533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).