4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide

C37H44N6O7 — CID 167437098

About 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide

4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide (PubChem CID 167437098) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide
• PubChem CID: 167437098
• Molecular Formula: C37H44N6O7
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.33
• IUPAC Name: 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide
• SMILES: CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2ccnc(C(N)=O)n2)cc1
• InChI: InChI=1S/C37H44N6O7/c1-37(2,23-6-11-27(12-7-23)50-21-25-16-18-40-33(41-25)32(38)45)22-4-9-26(10-5-22)49-19-3-17-39-24-8-13-28-29(20-24)36(48)43(35(28)47)30-14-15-31(44)42-34(30)46/h4-13,16,18,20,30-31,34-36,39,42,44,46-48H,3,14-15,17,19,21H2,1-2H3,(H2,38,45)
• InChIKey: AIHFTIPPJFVQOP-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 195.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide?

The IUPAC name of 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide (CID 167437098) is 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide.

What is the SMILES notation for 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide?

The canonical SMILES for 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide is CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2ccnc(C(N)=O)n2)cc1.

What is the InChIKey of 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide?

The InChIKey is AIHFTIPPJFVQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-37(2,23-6-11-27(12-7-23)50-21-25-16-18-40-33(41-25)32(38)45)22-4-9-26(10-5-22)49-19-3-17-39-24-8-13-28-29(20-24)36(48)43(35(28)47)30-14-15-31(44)42-34(30)46/h4-13,16,18,20,30-31,34-36,39,42,44,46-48H,3,14-15,17,19,21H2,1-2H3,(H2,38,45).

What are the key properties of 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide?

4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide has a molecular weight of 684.79 g/mol, XLogP of 3.05, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 167437098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).