2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

C31H28N4O3 — CID 118118390

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(-c6ccccc6)c5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H28N4O3/c1-21-10-15-28(30(36)33-21)35-17-26-25(31(35)37)8-5-9-29(26)38-19-23-13-11-22(12-14-23)16-34-18-27(32-20-34)24-6-3-2-4-7-24/h2-9,11-14,18,20,28H,1,10,15-17,19H2,(H,33,36)
InChIKeyBGVJEABBHDHABJ-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.93
Rot. Bonds7

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118390) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID118118390
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(-c6ccccc6)c5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H28N4O3/c1-21-10-15-28(30(36)33-21)35-17-26-25(31(35)37)8-5-9-29(26)38-19-23-13-11-22(12-14-23)16-34-18-27(32-20-34)24-6-3-2-4-7-24/h2-9,11-14,18,20,28H,1,10,15-17,19H2,(H,33,36)
InChIKeyBGVJEABBHDHABJ-UHFFFAOYSA-N
XLogP4.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-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 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118390) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(-c6ccccc6)c5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is BGVJEABBHDHABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-21-10-15-28(30(36)33-21)35-17-26-25(31(35)37)8-5-9-29(26)38-19-23-13-11-22(12-14-23)16-34-18-27(32-20-34)24-6-3-2-4-7-24/h2-9,11-14,18,20,28H,1,10,15-17,19H2,(H,33,36).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 504.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).