1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine

C17H21N — CID 123754625

IUPAC1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine
SMILESC=C(C=CC)C1=C=C(CN2CCCC2)C=CC=C1
InChIInChI=1S/C17H21N/c1-3-8-15(2)17-10-5-4-9-16(13-17)14-18-11-6-7-12-18/h3-5,8-10H,2,6-7,11-12,14H2,1H3
InChIKeyKDBFEMRQYBUXRO-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.79
Rot. Bonds4

About 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine

1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine (PubChem CID 123754625) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine
PubChem CID123754625
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine
SMILESC=C(C=CC)C1=C=C(CN2CCCC2)C=CC=C1
InChIInChI=1S/C17H21N/c1-3-8-15(2)17-10-5-4-9-16(13-17)14-18-11-6-7-12-18/h3-5,8-10H,2,6-7,11-12,14H2,1H3
InChIKeyKDBFEMRQYBUXRO-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine?
The IUPAC name of 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine (CID 123754625) is 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine?
The canonical SMILES for 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine is C=C(C=CC)C1=C=C(CN2CCCC2)C=CC=C1.
What is the InChIKey of 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine?
The InChIKey is KDBFEMRQYBUXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-3-8-15(2)17-10-5-4-9-16(13-17)14-18-11-6-7-12-18/h3-5,8-10H,2,6-7,11-12,14H2,1H3.
What are the key properties of 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine?
1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine has a molecular weight of 239.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-penta-1,3-dien-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pyrrolidine is sourced from PubChem (CID 123754625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).