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

C32H30N4O3 — CID 118118380

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(Cn5cc(-c6ccccc6)nc5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H30N4O3/c1-21-11-16-29(31(37)33-21)36-18-27-26(32(36)38)9-6-10-30(27)39-20-24-14-12-23(13-15-24)17-35-19-28(34-22(35)2)25-7-4-3-5-8-25/h3-10,12-15,19,29H,1,11,16-18,20H2,2H3,(H,33,37)
InChIKeyIOJIJBOYLHKPIF-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.23
Rot. Bonds7

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

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118380) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID118118380
Molecular FormulaC32H30N4O3
Molecular Weight518.62 g/mol
Exact Mass518.23
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(Cn5cc(-c6ccccc6)nc5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H30N4O3/c1-21-11-16-29(31(37)33-21)36-18-27-26(32(36)38)9-6-10-30(27)39-20-24-14-12-23(13-15-24)17-35-19-28(34-22(35)2)25-7-4-3-5-8-25/h3-10,12-15,19,29H,1,11,16-18,20H2,2H3,(H,33,37)
InChIKeyIOJIJBOYLHKPIF-UHFFFAOYSA-N
XLogP5.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-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-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118380) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-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-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(Cn5cc(-c6ccccc6)nc5C)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is IOJIJBOYLHKPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-21-11-16-29(31(37)33-21)36-18-27-26(32(36)38)9-6-10-30(27)39-20-24-14-12-23(13-15-24)17-35-19-28(34-22(35)2)25-7-4-3-5-8-25/h3-10,12-15,19,29H,1,11,16-18,20H2,2H3,(H,33,37).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 518.62 g/mol, XLogP of 5.23, 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-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).