2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C33H44N6O5S — CID 25123753

IUPAC2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cn(C)c(C)n4)CC2)C3=O)CC1
InChIInChI=1S/C33H44N6O5S/c1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31/h7-11,20,22,24,32H,6,12-19,21H2,1-5H3
InChIKeyMSCNLZIYUFTUFA-UHFFFAOYSA-N
MW636.82 g/mol
LogP3.69
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25123753) has the molecular formula C33H44N6O5S and a molecular weight of 636.82 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25123753
Molecular FormulaC33H44N6O5S
Molecular Weight636.82 g/mol
Exact Mass636.31
IUPAC Name2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cn(C)c(C)n4)CC2)C3=O)CC1
InChIInChI=1S/C33H44N6O5S/c1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31/h7-11,20,22,24,32H,6,12-19,21H2,1-5H3
InChIKeyMSCNLZIYUFTUFA-UHFFFAOYSA-N
XLogP3.69
TPSA100.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.82
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25123753) is 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cn(C)c(C)n4)CC2)C3=O)CC1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is MSCNLZIYUFTUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5S/c1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31/h7-11,20,22,24,32H,6,12-19,21H2,1-5H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 636.82 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25123753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).