1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea

C24H32N4O5 — CID 174577633

About 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea

1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea (PubChem CID 174577633) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea
• PubChem CID: 174577633
• Molecular Formula: C24H32N4O5
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.24
• IUPAC Name: 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea
• SMILES: Cc1ccc(NC(=O)N(C)Cc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1C
• InChI: InChI=1S/C24H32N4O5/c1-13-7-8-16(11-14(13)2)25-24(33)27(3)12-15-5-4-6-17-20(15)23(32)28(22(17)31)18-9-10-19(29)26-21(18)30/h4-8,11,18-19,21-23,26,29-32H,9-10,12H2,1-3H3,(H,25,33)
• InChIKey: RGVYLWUSXOKSMH-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 128.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea?

The IUPAC name of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea (CID 174577633) is 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea.

What is the SMILES notation for 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea?

The canonical SMILES for 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea is Cc1ccc(NC(=O)N(C)Cc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1C.

What is the InChIKey of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea?

The InChIKey is RGVYLWUSXOKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-13-7-8-16(11-14(13)2)25-24(33)27(3)12-15-5-4-6-17-20(15)23(32)28(22(17)31)18-9-10-19(29)26-21(18)30/h4-8,11,18-19,21-23,26,29-32H,9-10,12H2,1-3H3,(H,25,33).

What are the key properties of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea?

1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea has a molecular weight of 456.54 g/mol, XLogP of 1.65, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylurea is sourced from PubChem (CID 174577633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).