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

C24H44Cl2N2O5 — CID 68577642

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

(3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 68577642) has the molecular formula C24H44Cl2N2O5 and a molecular weight of 511.53 g/mol. Its IUPAC name is (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride
• PubChem CID: 68577642
• Molecular Formula: C24H44Cl2N2O5
• Molecular Weight: 511.53 g/mol
• Exact Mass: 510.26
• IUPAC Name: (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CC[C@H](O)C2)C(C)C)ccc1OC.Cl.Cl
• InChI: InChI=1S/C24H42N2O5.2ClH/c1-17(2)19(14-21(25)22(28)16-26-9-8-20(27)15-26)12-18-6-7-23(30-4)24(13-18)31-11-5-10-29-3;;/h6-7,13,17,19-22,27-28H,5,8-12,14-16,25H2,1-4H3;2*1H/t19-,20-,21-,22-;;/m0../s1
• InChIKey: DIQWSKKQSFMZNZ-CYGRKVNUSA-N
• XLogP: 2.91
• TPSA: 97.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	2.91
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 (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride?

The IUPAC name of (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride (CID 68577642) is (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride.

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

The canonical SMILES for (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CC[C@H](O)C2)C(C)C)ccc1OC.Cl.Cl.

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

The InChIKey is DIQWSKKQSFMZNZ-CYGRKVNUSA-N. The full InChI is InChI=1S/C24H42N2O5.2ClH/c1-17(2)19(14-21(25)22(28)16-26-9-8-20(27)15-26)12-18-6-7-23(30-4)24(13-18)31-11-5-10-29-3;;/h6-7,13,17,19-22,27-28H,5,8-12,14-16,25H2,1-4H3;2*1H/t19-,20-,21-,22-;;/m0../s1.

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

(3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 511.53 g/mol, XLogP of 2.91, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 68577642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).