1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine

C26H34N2O2S — CID 67163765

IUPAC1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine
SMILESc1cc2c(cc1OCCCN1CCCC1)sc1ccc(OCCCN3CCCC3)cc12
InChIInChI=1S/C26H34N2O2S/c1-2-12-27(11-1)15-5-17-29-21-8-10-25-24(19-21)23-9-7-22(20-26(23)31-25)30-18-6-16-28-13-3-4-14-28/h7-10,19-20H,1-6,11-18H2
InChIKeyOGUPUXZEPSTFET-UHFFFAOYSA-N
MW438.64 g/mol
LogP5.78
Rot. Bonds10

About 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine

1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine (PubChem CID 67163765) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine
PubChem CID67163765
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine
SMILESc1cc2c(cc1OCCCN1CCCC1)sc1ccc(OCCCN3CCCC3)cc12
InChIInChI=1S/C26H34N2O2S/c1-2-12-27(11-1)15-5-17-29-21-8-10-25-24(19-21)23-9-7-22(20-26(23)31-25)30-18-6-16-28-13-3-4-14-28/h7-10,19-20H,1-6,11-18H2
InChIKeyOGUPUXZEPSTFET-UHFFFAOYSA-N
XLogP5.78
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[7-(2-pyrrolidin-1-ylethoxy)dibenzothiophen-2-yl]oxyethyl]pyrrolidine
CID 67163021
2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
CID 57439620
2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol
CID 91179253
3-[7-[3-(dimethylamino)propoxy]dibenzothiophen-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 67164998
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 169229532
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 22649254
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
(2-cyclohexyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19424273

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine?
The IUPAC name of 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine (CID 67163765) is 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine.
What is the SMILES notation for 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine?
The canonical SMILES for 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine is c1cc2c(cc1OCCCN1CCCC1)sc1ccc(OCCCN3CCCC3)cc12.
What is the InChIKey of 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine?
The InChIKey is OGUPUXZEPSTFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-2-12-27(11-1)15-5-17-29-21-8-10-25-24(19-21)23-9-7-22(20-26(23)31-25)30-18-6-16-28-13-3-4-14-28/h7-10,19-20H,1-6,11-18H2.
What are the key properties of 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine?
1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine has a molecular weight of 438.64 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine is sourced from PubChem (CID 67163765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).