1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione

C27H43NO2 — CID 90074028

IUPAC1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCCCCCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C27H43NO2/c1-22-19-26(29)28(27(22)30)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-20-23-16-17-25(24)21-23/h16-17,19,23-25H,2-15,18,20-21H2,1H3
InChIKeyCWOXMWXHWWJXMF-UHFFFAOYSA-N
MW413.65 g/mol
LogP6.98
Rot. Bonds16

About 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione

1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione (PubChem CID 90074028) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione
PubChem CID90074028
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Name1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCCCCCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C27H43NO2/c1-22-19-26(29)28(27(22)30)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-20-23-16-17-25(24)21-23/h16-17,19,23-25H,2-15,18,20-21H2,1H3
InChIKeyCWOXMWXHWWJXMF-UHFFFAOYSA-N
XLogP6.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione 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-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione (CID 90074028) is 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCCCCCCCCCCCCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione?
The InChIKey is CWOXMWXHWWJXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO2/c1-22-19-26(29)28(27(22)30)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-20-23-16-17-25(24)21-23/h16-17,19,23-25H,2-15,18,20-21H2,1H3.
What are the key properties of 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione?
1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione has a molecular weight of 413.65 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[15-(2-bicyclo[2.2.1]hept-5-enyl)pentadecyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 90074028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).