2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione

C26H29N3O6 — CID 45199574

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)C5CCCO5)CC4)c3C2=O)c1OC
InChIInChI=1S/C26H29N3O6/c1-33-20-9-3-6-17(23(20)34-2)16-29-24(30)18-7-4-8-19(22(18)26(29)32)27-11-13-28(14-12-27)25(31)21-10-5-15-35-21/h3-4,6-9,21H,5,10-16H2,1-2H3
InChIKeyQNNHDQSRIAMKES-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.33
Rot. Bonds6

About 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione

2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 45199574) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID45199574
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)C5CCCO5)CC4)c3C2=O)c1OC
InChIInChI=1S/C26H29N3O6/c1-33-20-9-3-6-17(23(20)34-2)16-29-24(30)18-7-4-8-19(22(18)26(29)32)27-11-13-28(14-12-27)25(31)21-10-5-15-35-21/h3-4,6-9,21H,5,10-16H2,1-2H3
InChIKeyQNNHDQSRIAMKES-UHFFFAOYSA-N
XLogP2.33
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 42167455
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione
CID 42171602
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95174845
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
4-(4-acetylpiperazin-1-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 126464278
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione (CID 45199574) is 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione is COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)C5CCCO5)CC4)c3C2=O)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is QNNHDQSRIAMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-33-20-9-3-6-17(23(20)34-2)16-29-24(30)18-7-4-8-19(22(18)26(29)32)27-11-13-28(14-12-27)25(31)21-10-5-15-35-21/h3-4,6-9,21H,5,10-16H2,1-2H3.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 479.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45199574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).