2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol

C30H42FN5O5 — CID 170011603

About 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol

2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol (PubChem CID 170011603) has the molecular formula C30H42FN5O5 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol.

Molecular Properties

• Compound Name: 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol
• PubChem CID: 170011603
• Molecular Formula: C30H42FN5O5
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.32
• IUPAC Name: 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol
• SMILES: OC1CCC(N2C(O)c3cccc(NCc4ccc(CN5CCC(N6CCCC6O)CC5)cc4F)c3C2O)C(O)N1
• InChI: InChI=1S/C30H42FN5O5/c31-22-15-18(17-34-13-10-20(11-14-34)35-12-2-5-26(35)38)6-7-19(22)16-32-23-4-1-3-21-27(23)30(41)36(29(21)40)24-8-9-25(37)33-28(24)39/h1,3-4,6-7,15,20,24-26,28-30,32-33,37-41H,2,5,8-14,16-17H2
• InChIKey: CXZQTWLHVAWGRH-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 134.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol?

The IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol (CID 170011603) is 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol.

What is the SMILES notation for 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol?

The canonical SMILES for 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol is OC1CCC(N2C(O)c3cccc(NCc4ccc(CN5CCC(N6CCCC6O)CC5)cc4F)c3C2O)C(O)N1.

What is the InChIKey of 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol?

The InChIKey is CXZQTWLHVAWGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN5O5/c31-22-15-18(17-34-13-10-20(11-14-34)35-12-2-5-26(35)38)6-7-19(22)16-32-23-4-1-3-21-27(23)30(41)36(29(21)40)24-8-9-25(37)33-28(24)39/h1,3-4,6-7,15,20,24-26,28-30,32-33,37-41H,2,5,8-14,16-17H2.

What are the key properties of 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol?

2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol has a molecular weight of 571.69 g/mol, XLogP of 1.50, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dihydroxypiperidin-3-yl)-4-[[2-fluoro-4-[[4-(2-hydroxypyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methylamino]-1,3-dihydroisoindole-1,3-diol is sourced from PubChem (CID 170011603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).