4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde

C24H25N3O6 — CID 29132287

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)N4CCN(C=O)CC4)cc3C2=O)cc1OC
InChIInChI=1S/C24H25N3O6/c1-32-20-6-3-16(13-21(20)33-2)7-8-27-23(30)18-5-4-17(14-19(18)24(27)31)22(29)26-11-9-25(15-28)10-12-26/h3-6,13-15H,7-12H2,1-2H3
InChIKeyDRDRMJGTXYZMIH-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.46
Rot. Bonds7

About 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde

4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 29132287) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID29132287
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)N4CCN(C=O)CC4)cc3C2=O)cc1OC
InChIInChI=1S/C24H25N3O6/c1-32-20-6-3-16(13-21(20)33-2)7-8-27-23(30)18-5-4-17(14-19(18)24(27)31)22(29)26-11-9-25(15-28)10-12-26/h3-6,13-15H,7-12H2,1-2H3
InChIKeyDRDRMJGTXYZMIH-UHFFFAOYSA-N
XLogP1.46
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26826321
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113074518
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834
4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155000
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17171639
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
CID 17341663
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 45494964
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde (CID 29132287) is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde is COc1ccc(CCN2C(=O)c3ccc(C(=O)N4CCN(C=O)CC4)cc3C2=O)cc1OC.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is DRDRMJGTXYZMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-32-20-6-3-16(13-21(20)33-2)7-8-27-23(30)18-5-4-17(14-19(18)24(27)31)22(29)26-11-9-25(15-28)10-12-26/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde?
4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 451.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 29132287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).