1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine

C21H28N2 — CID 155111625

IUPAC1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine
SMILESC(#CC1=CCCC=C1C#CCN1CCCC1)CCN1CCCC1
InChIInChI=1S/C21H28N2/c1-2-11-21(13-9-19-23-17-7-8-18-23)20(10-1)12-3-4-14-22-15-5-6-16-22/h10-11H,1-2,4-8,14-19H2
InChIKeyHXLFQDJIQWLAJP-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.22
Rot. Bonds3

About 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine

1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine (PubChem CID 155111625) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine
PubChem CID155111625
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine
SMILESC(#CC1=CCCC=C1C#CCN1CCCC1)CCN1CCCC1
InChIInChI=1S/C21H28N2/c1-2-11-21(13-9-19-23-17-7-8-18-23)20(10-1)12-3-4-14-22-15-5-6-16-22/h10-11H,1-2,4-8,14-19H2
InChIKeyHXLFQDJIQWLAJP-UHFFFAOYSA-N
XLogP3.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[6-(3-Pyrrolidin-1-ylprop-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine
CID 155111614
1-[3-[3-(3-Pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine
CID 155111631
1-(3,6-Dimethylidene-8-pyrrolidin-1-yloct-4-enyl)pyrrolidine
CID 172212807
1-[[3-(Pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine
CID 101334672

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine?
The IUPAC name of 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine (CID 155111625) is 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine.
What is the SMILES notation for 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine?
The canonical SMILES for 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine is C(#CC1=CCCC=C1C#CCN1CCCC1)CCN1CCCC1.
What is the InChIKey of 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine?
The InChIKey is HXLFQDJIQWLAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-2-11-21(13-9-19-23-17-7-8-18-23)20(10-1)12-3-4-14-22-15-5-6-16-22/h10-11H,1-2,4-8,14-19H2.
What are the key properties of 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine?
1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine has a molecular weight of 308.47 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4-pyrrolidin-1-ylbut-1-ynyl)cyclohexa-1,5-dien-1-yl]prop-2-ynyl]pyrrolidine is sourced from PubChem (CID 155111625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).