4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one

C22H20N2O — CID 58329537

IUPAC4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one
SMILESCc1ccc(C2=C(c3cn4c5c(cccc35)CCC4)C(=O)CN2)cc1
InChIInChI=1S/C22H20N2O/c1-14-7-9-15(10-8-14)21-20(19(25)12-23-21)18-13-24-11-3-5-16-4-2-6-17(18)22(16)24/h2,4,6-10,13,23H,3,5,11-12H2,1H3
InChIKeyGYCHPISEWPUBOG-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.94
Rot. Bonds2

About 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one (PubChem CID 58329537) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one.

Molecular Properties

Compound Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one
PubChem CID58329537
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one
SMILESCc1ccc(C2=C(c3cn4c5c(cccc35)CCC4)C(=O)CN2)cc1
InChIInChI=1S/C22H20N2O/c1-14-7-9-15(10-8-14)21-20(19(25)12-23-21)18-13-24-11-3-5-16-4-2-6-17(18)22(16)24/h2,4,6-10,13,23H,3,5,11-12H2,1H3
InChIKeyGYCHPISEWPUBOG-UHFFFAOYSA-N
XLogP3.94
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-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 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one?
The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one (CID 58329537) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one.
What is the SMILES notation for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one?
The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one is Cc1ccc(C2=C(c3cn4c5c(cccc35)CCC4)C(=O)CN2)cc1.
What is the InChIKey of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one?
The InChIKey is GYCHPISEWPUBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-14-7-9-15(10-8-14)21-20(19(25)12-23-21)18-13-24-11-3-5-16-4-2-6-17(18)22(16)24/h2,4,6-10,13,23H,3,5,11-12H2,1H3.
What are the key properties of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one?
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one has a molecular weight of 328.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one is sourced from PubChem (CID 58329537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).