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

C30H38N4O3 — CID 170035265

IUPAC2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCN(CC(C)C)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H38N4O3/c1-21(2)17-32-13-15-33(16-14-32)18-23-8-10-24(11-9-23)20-37-28-6-4-5-25-26(28)19-34(30(25)36)27-12-7-22(3)31-29(27)35/h4-6,8-11,21,27H,3,7,12-20H2,1-2H3,(H,31,35)/t27-/m1/s1
InChIKeyZRJDKSWUOQPFJI-HHHXNRCGSA-N
MW502.66 g/mol
LogP3.79
Rot. Bonds8

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

2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 170035265) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID170035265
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCN(CC(C)C)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H38N4O3/c1-21(2)17-32-13-15-33(16-14-32)18-23-8-10-24(11-9-23)20-37-28-6-4-5-25-26(28)19-34(30(25)36)27-12-7-22(3)31-29(27)35/h4-6,8-11,21,27H,3,7,12-20H2,1-2H3,(H,31,35)/t27-/m1/s1
InChIKeyZRJDKSWUOQPFJI-HHHXNRCGSA-N
XLogP3.79
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-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

Related Compounds

4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118537
4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118572
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118461
4-[[4-[(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118469
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118591
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
4-[[4-[[(3R,5S)-3,5-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118354
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118353
4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118427
4-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118367
3-[7-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67336136
3-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389290

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 170035265) is 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCN(CC(C)C)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is ZRJDKSWUOQPFJI-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-21(2)17-32-13-15-33(16-14-32)18-23-8-10-24(11-9-23)20-37-28-6-4-5-25-26(28)19-34(30(25)36)27-12-7-22(3)31-29(27)35/h4-6,8-11,21,27H,3,7,12-20H2,1-2H3,(H,31,35)/t27-/m1/s1.
What are the key properties of 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 502.66 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 170035265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).