(3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C21H27NO3S — CID 45035102

IUPAC(3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C\c3ccc(S(=O)(=O)N4CCCC4)cc3)C1=O)C2(C)C
InChIInChI=1S/C21H27NO3S/c1-20(2)18-10-11-21(20,3)19(23)17(18)14-15-6-8-16(9-7-15)26(24,25)22-12-4-5-13-22/h6-9,14,18H,4-5,10-13H2,1-3H3/b17-14+
InChIKeyZEWUYNOYYXDWTO-SAPNQHFASA-N
MW373.52 g/mol
LogP3.88
Rot. Bonds3

About (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

(3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 45035102) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID45035102
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C\c3ccc(S(=O)(=O)N4CCCC4)cc3)C1=O)C2(C)C
InChIInChI=1S/C21H27NO3S/c1-20(2)18-10-11-21(20,3)19(23)17(18)14-15-6-8-16(9-7-15)26(24,25)22-12-4-5-13-22/h6-9,14,18H,4-5,10-13H2,1-3H3/b17-14+
InChIKeyZEWUYNOYYXDWTO-SAPNQHFASA-N
XLogP3.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one 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 (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 45035102) is (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is CC12CCC(/C(=C\c3ccc(S(=O)(=O)N4CCCC4)cc3)C1=O)C2(C)C.
What is the InChIKey of (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is ZEWUYNOYYXDWTO-SAPNQHFASA-N. The full InChI is InChI=1S/C21H27NO3S/c1-20(2)18-10-11-21(20,3)19(23)17(18)14-15-6-8-16(9-7-15)26(24,25)22-12-4-5-13-22/h6-9,14,18H,4-5,10-13H2,1-3H3/b17-14+.
What are the key properties of (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
(3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 373.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,7,7-trimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 45035102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).