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

C23H42Cl2N2O4 — CID 68591217

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

(2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride (PubChem CID 68591217) has the molecular formula C23H42Cl2N2O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: (2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride
• PubChem CID: 68591217
• Molecular Formula: C23H42Cl2N2O4
• Molecular Weight: 481.51 g/mol
• Exact Mass: 480.25
• IUPAC Name: (2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CCC2)C(C)C)ccc1OC.Cl.Cl
• InChI: InChI=1S/C23H40N2O4.2ClH/c1-17(2)19(15-20(24)21(26)16-25-9-5-10-25)13-18-7-8-22(28-4)23(14-18)29-12-6-11-27-3;;/h7-8,14,17,19-21,26H,5-6,9-13,15-16,24H2,1-4H3;2*1H/t19-,20-,21-;;/m0../s1
• InChIKey: GXVXKSKGGSWMNS-FWAMTLMYSA-N
• XLogP: 3.55
• TPSA: 77.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	3.55
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-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride?

The IUPAC name of (2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride (CID 68591217) is (2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride.

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

The canonical SMILES for (2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CCC2)C(C)C)ccc1OC.Cl.Cl.

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

The InChIKey is GXVXKSKGGSWMNS-FWAMTLMYSA-N. The full InChI is InChI=1S/C23H40N2O4.2ClH/c1-17(2)19(15-20(24)21(26)16-25-9-5-10-25)13-18-7-8-22(28-4)23(14-18)29-12-6-11-27-3;;/h7-8,14,17,19-21,26H,5-6,9-13,15-16,24H2,1-4H3;2*1H/t19-,20-,21-;;/m0../s1.

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

(2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride has a molecular weight of 481.51 g/mol, XLogP of 3.55, 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-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride is sourced from PubChem (CID 68591217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).