N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide

C44H40FN7O10 — CID 171348648

About N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide

N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide (PubChem CID 171348648) has the molecular formula C44H40FN7O10 and a molecular weight of 845.84 g/mol. Its IUPAC name is N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide
• PubChem CID: 171348648
• Molecular Formula: C44H40FN7O10
• Molecular Weight: 845.84 g/mol
• Exact Mass: 845.28
• IUPAC Name: N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide
• SMILES: Cc1c(Cc2cccc(NC(=O)CCCCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
• InChI: InChI=1S/C44H40FN7O10/c1-24-27-14-13-26(61-44-47-20-7-21-48-44)23-33(27)62-43(60)29(24)22-25-8-5-11-31(39(25)45)50-35(54)12-3-2-4-19-46-34(53)17-18-36(55)49-30-10-6-9-28-38(30)42(59)52(41(28)58)32-15-16-37(56)51-40(32)57/h5-11,13-14,20-21,23,32H,2-4,12,15-19,22H2,1H3,(H,46,53)(H,49,55)(H,50,54)(H,51,56,57)
• InChIKey: YVZGCYIGAGSSEW-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 236.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.84
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide?

The IUPAC name of N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide (CID 171348648) is N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide.

What is the SMILES notation for N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide?

The canonical SMILES for N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide is Cc1c(Cc2cccc(NC(=O)CCCCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12.

What is the InChIKey of N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide?

The InChIKey is YVZGCYIGAGSSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40FN7O10/c1-24-27-14-13-26(61-44-47-20-7-21-48-44)23-33(27)62-43(60)29(24)22-25-8-5-11-31(39(25)45)50-35(54)12-3-2-4-19-46-34(53)17-18-36(55)49-30-10-6-9-28-38(30)42(59)52(41(28)58)32-15-16-37(56)51-40(32)57/h5-11,13-14,20-21,23,32H,2-4,12,15-19,22H2,1H3,(H,46,53)(H,49,55)(H,50,54)(H,51,56,57).

What are the key properties of N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide?

N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide has a molecular weight of 845.84 g/mol, XLogP of 4.85, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide is sourced from PubChem (CID 171348648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).