4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride

C27H42Cl2N2O3 — CID 67943421

About 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride

4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride (PubChem CID 67943421) has the molecular formula C27H42Cl2N2O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride
• PubChem CID: 67943421
• Molecular Formula: C27H42Cl2N2O3
• Molecular Weight: 513.55 g/mol
• Exact Mass: 512.26
• IUPAC Name: 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride
• SMILES: CCCN(CCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1.Cl.Cl
• InChI: InChI=1S/C27H40N2O3.2ClH/c1-2-15-28(19-14-22-8-11-25(30)12-9-22)16-4-3-5-17-29-18-6-7-24(29)20-23-10-13-26(31)27(32)21-23;;/h8-13,21,24,30-32H,2-7,14-20H2,1H3;2*1H/t24-;;/m1../s1
• InChIKey: PRABXKNMQYDIFI-PPLJNSMQSA-N
• XLogP: 5.78
• TPSA: 67.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride?

The IUPAC name of 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride (CID 67943421) is 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride.

What is the SMILES notation for 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride?

The canonical SMILES for 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride is CCCN(CCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1.Cl.Cl.

What is the InChIKey of 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride?

The InChIKey is PRABXKNMQYDIFI-PPLJNSMQSA-N. The full InChI is InChI=1S/C27H40N2O3.2ClH/c1-2-15-28(19-14-22-8-11-25(30)12-9-22)16-4-3-5-17-29-18-6-7-24(29)20-23-10-13-26(31)27(32)21-23;;/h8-13,21,24,30-32H,2-7,14-20H2,1H3;2*1H/t24-;;/m1../s1.

What are the key properties of 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride?

4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 513.55 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 67943421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).