2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C28H30N4O6 — CID 25058909

IUPAC2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C28H30N4O6/c1-28(2)24(17-9-10-21(37-3)22(15-17)38-4)29-32(27(28)36)18-11-13-30(14-12-18)23(33)16-31-25(34)19-7-5-6-8-20(19)26(31)35/h5-10,15,18H,11-14,16H2,1-4H3
InChIKeyQDSKEXDKVYNYNZ-UHFFFAOYSA-N
MW518.57 g/mol
LogP2.56
Rot. Bonds6

About 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 25058909) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID25058909
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C28H30N4O6/c1-28(2)24(17-9-10-21(37-3)22(15-17)38-4)29-32(27(28)36)18-11-13-30(14-12-18)23(33)16-31-25(34)19-7-5-6-8-20(19)26(31)35/h5-10,15,18H,11-14,16H2,1-4H3
InChIKeyQDSKEXDKVYNYNZ-UHFFFAOYSA-N
XLogP2.56
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione 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-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 25058909) is 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is QDSKEXDKVYNYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-28(2)24(17-9-10-21(37-3)22(15-17)38-4)29-32(27(28)36)18-11-13-30(14-12-18)23(33)16-31-25(34)19-7-5-6-8-20(19)26(31)35/h5-10,15,18H,11-14,16H2,1-4H3.
What are the key properties of 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 518.57 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 25058909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).