N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide

C34H32N4O7 — CID 167164448

IUPACN-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide
SMILESO=C1CCC(N2C(=O)c3cccc(CCOCCCCC(=O)NC(c4cccnc4)c4cc5ccccc5o4)c3C2=O)C(=O)N1
InChIInChI=1S/C34H32N4O7/c39-28(36-31(23-9-6-16-35-20-23)27-19-22-7-1-2-11-26(22)45-27)12-3-4-17-44-18-15-21-8-5-10-24-30(21)34(43)38(33(24)42)25-13-14-29(40)37-32(25)41/h1-2,5-11,16,19-20,25,31H,3-4,12-15,17-18H2,(H,36,39)(H,37,40,41)
InChIKeyXUFUJZXPGISGBP-UHFFFAOYSA-N
MW608.65 g/mol
LogP3.86
Rot. Bonds12

About N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide

N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide (PubChem CID 167164448) has the molecular formula C34H32N4O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide
PubChem CID167164448
Molecular FormulaC34H32N4O7
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC NameN-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide
SMILESO=C1CCC(N2C(=O)c3cccc(CCOCCCCC(=O)NC(c4cccnc4)c4cc5ccccc5o4)c3C2=O)C(=O)N1
InChIInChI=1S/C34H32N4O7/c39-28(36-31(23-9-6-16-35-20-23)27-19-22-7-1-2-11-26(22)45-27)12-3-4-17-44-18-15-21-8-5-10-24-30(21)34(43)38(33(24)42)25-13-14-29(40)37-32(25)41/h1-2,5-11,16,19-20,25,31H,3-4,12-15,17-18H2,(H,36,39)(H,37,40,41)
InChIKeyXUFUJZXPGISGBP-UHFFFAOYSA-N
XLogP3.86
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide?
The IUPAC name of N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide (CID 167164448) is N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide.
What is the SMILES notation for N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide?
The canonical SMILES for N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide is O=C1CCC(N2C(=O)c3cccc(CCOCCCCC(=O)NC(c4cccnc4)c4cc5ccccc5o4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide?
The InChIKey is XUFUJZXPGISGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O7/c39-28(36-31(23-9-6-16-35-20-23)27-19-22-7-1-2-11-26(22)45-27)12-3-4-17-44-18-15-21-8-5-10-24-30(21)34(43)38(33(24)42)25-13-14-29(40)37-32(25)41/h1-2,5-11,16,19-20,25,31H,3-4,12-15,17-18H2,(H,36,39)(H,37,40,41).
What are the key properties of N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide?
N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide has a molecular weight of 608.65 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide is sourced from PubChem (CID 167164448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).