cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone

C17H28N2O — CID 56783401

IUPACcyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCCCC(N2CCCC2)C1
InChIInChI=1S/C17H28N2O/c20-17(15-8-2-1-3-9-15)19-13-5-4-10-16(14-19)18-11-6-7-12-18/h1-2,15-16H,3-14H2
InChIKeyWEYHYWLZERRJRM-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.82
Rot. Bonds2

About cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone

cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone (PubChem CID 56783401) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone
PubChem CID56783401
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Namecyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCCCC(N2CCCC2)C1
InChIInChI=1S/C17H28N2O/c20-17(15-8-2-1-3-9-15)19-13-5-4-10-16(14-19)18-11-6-7-12-18/h1-2,15-16H,3-14H2
InChIKeyWEYHYWLZERRJRM-UHFFFAOYSA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone 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 cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone?
The IUPAC name of cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone (CID 56783401) is cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone?
The canonical SMILES for cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone is O=C(C1CC=CCC1)N1CCCCC(N2CCCC2)C1.
What is the InChIKey of cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone?
The InChIKey is WEYHYWLZERRJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c20-17(15-8-2-1-3-9-15)19-13-5-4-10-16(14-19)18-11-6-7-12-18/h1-2,15-16H,3-14H2.
What are the key properties of cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone?
cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone has a molecular weight of 276.42 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone is sourced from PubChem (CID 56783401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).