1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C27H38N6O4 — CID 141400832

About 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 141400832) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
• PubChem CID: 141400832
• Molecular Formula: C27H38N6O4
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.30
• IUPAC Name: 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
• SMILES: CN1CCN(Cc2cccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(O)NC3O)C4O)c2)CC1
• InChI: InChI=1S/C27H38N6O4/c1-31-9-11-32(12-10-31)16-19-3-2-4-21(14-19)29-27(37)28-15-18-5-6-22-20(13-18)17-33(26(22)36)23-7-8-24(34)30-25(23)35/h2-6,13-14,23-26,30,34-36H,7-12,15-17H2,1H3,(H2,28,29,37)
• InChIKey: HXWLZSQFOIEVFH-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 123.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?

The IUPAC name of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 141400832) is 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CN1CCN(Cc2cccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(O)NC3O)C4O)c2)CC1.

What is the InChIKey of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?

The InChIKey is HXWLZSQFOIEVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-31-9-11-32(12-10-31)16-19-3-2-4-21(14-19)29-27(37)28-15-18-5-6-22-20(13-18)17-33(26(22)36)23-7-8-24(34)30-25(23)35/h2-6,13-14,23-26,30,34-36H,7-12,15-17H2,1H3,(H2,28,29,37).

What are the key properties of 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?

1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 510.64 g/mol, XLogP of 0.95, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 141400832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).