N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide

C23H29N3O5 — CID 174616849

IUPACN-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1
InChIInChI=1S/C23H29N3O5/c1-2-13-3-6-15(7-4-13)20(28)24-12-14-5-8-16-17(11-14)23(31)26(22(16)30)18-9-10-19(27)25-21(18)29/h3-8,11,18-19,21-23,25,27,29-31H,2,9-10,12H2,1H3,(H,24,28)
InChIKeyVCRDDSFUIYRSHJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP0.87
Rot. Bonds5

About N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide

N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide (PubChem CID 174616849) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide
PubChem CID174616849
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1
InChIInChI=1S/C23H29N3O5/c1-2-13-3-6-15(7-4-13)20(28)24-12-14-5-8-16-17(11-14)23(31)26(22(16)30)18-9-10-19(27)25-21(18)29/h3-8,11,18-19,21-23,25,27,29-31H,2,9-10,12H2,1H3,(H,24,28)
InChIKeyVCRDDSFUIYRSHJ-UHFFFAOYSA-N
XLogP0.87
TPSA125.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide 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 N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide?
The IUPAC name of N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide (CID 174616849) is N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide.
What is the SMILES notation for N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide?
The canonical SMILES for N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide is CCc1ccc(C(=O)NCc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1.
What is the InChIKey of N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide?
The InChIKey is VCRDDSFUIYRSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-2-13-3-6-15(7-4-13)20(28)24-12-14-5-8-16-17(11-14)23(31)26(22(16)30)18-9-10-19(27)25-21(18)29/h3-8,11,18-19,21-23,25,27,29-31H,2,9-10,12H2,1H3,(H,24,28).
What are the key properties of N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide?
N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide has a molecular weight of 427.50 g/mol, XLogP of 0.87, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]methyl]-4-ethylbenzamide is sourced from PubChem (CID 174616849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).