4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol

C32H48N2O4 — CID 19884880

About 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol

4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol (PubChem CID 19884880) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
• PubChem CID: 19884880
• Molecular Formula: C32H48N2O4
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.36
• IUPAC Name: 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
• SMILES: Oc1ccc(CC2CCCN2CCCCCCCCCCN2CCCC2Cc2ccc(O)c(O)c2)cc1O
• InChI: InChI=1S/C32H48N2O4/c35-29-15-13-25(23-31(29)37)21-27-11-9-19-33(27)17-7-5-3-1-2-4-6-8-18-34-20-10-12-28(34)22-26-14-16-30(36)32(38)24-26/h13-16,23-24,27-28,35-38H,1-12,17-22H2
• InChIKey: PJQJJYZBJFOIOX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 87.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?

The IUPAC name of 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol (CID 19884880) is 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol.

What is the SMILES notation for 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?

The canonical SMILES for 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol is Oc1ccc(CC2CCCN2CCCCCCCCCCN2CCCC2Cc2ccc(O)c(O)c2)cc1O.

What is the InChIKey of 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?

The InChIKey is PJQJJYZBJFOIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O4/c35-29-15-13-25(23-31(29)37)21-27-11-9-19-33(27)17-7-5-3-1-2-4-6-8-18-34-20-10-12-28(34)22-26-14-16-30(36)32(38)24-26/h13-16,23-24,27-28,35-38H,1-12,17-22H2.

What are the key properties of 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol?

4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol has a molecular weight of 524.75 g/mol, XLogP of 6.34, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 19884880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).