1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine

C21H26N2 — CID 155111631

IUPAC1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine
SMILESC(#CC1=CCC=CC(C#CCN2CCCC2)=C1)CN1CCCC1
InChIInChI=1S/C21H26N2/c1-2-10-21(12-8-18-23-15-5-6-16-23)19-20(9-1)11-7-17-22-13-3-4-14-22/h1,9-10,19H,2-6,13-18H2
InChIKeyJEKOKRKVAGSQET-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.00
Rot. Bonds2

About 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine

1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine (PubChem CID 155111631) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine
PubChem CID155111631
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine
SMILESC(#CC1=CCC=CC(C#CCN2CCCC2)=C1)CN1CCCC1
InChIInChI=1S/C21H26N2/c1-2-10-21(12-8-18-23-15-5-6-16-23)19-20(9-1)11-7-17-22-13-3-4-14-22/h1,9-10,19H,2-6,13-18H2
InChIKeyJEKOKRKVAGSQET-UHFFFAOYSA-N
XLogP3.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine?
The IUPAC name of 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine (CID 155111631) is 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine.
What is the SMILES notation for 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine?
The canonical SMILES for 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine is C(#CC1=CCC=CC(C#CCN2CCCC2)=C1)CN1CCCC1.
What is the InChIKey of 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine?
The InChIKey is JEKOKRKVAGSQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-2-10-21(12-8-18-23-15-5-6-16-23)19-20(9-1)11-7-17-22-13-3-4-14-22/h1,9-10,19H,2-6,13-18H2.
What are the key properties of 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine?
1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine has a molecular weight of 306.45 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohepta-1,3,6-trien-1-yl]prop-2-ynyl]pyrrolidine is sourced from PubChem (CID 155111631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).