N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide

C27H21N3O5 — CID 168880101

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)c4cc5c(ccc6ccccc65)o4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H21N3O5/c31-24-10-8-21(25(32)29-24)30-14-17-11-15(5-7-19(17)27(30)34)13-28-26(33)23-12-20-18-4-2-1-3-16(18)6-9-22(20)35-23/h1-7,9,11-12,21H,8,10,13-14H2,(H,28,33)(H,29,31,32)
InChIKeyMOAYHXAQJKGFCR-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.28
Rot. Bonds4

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 168880101) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide
PubChem CID168880101
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)c4cc5c(ccc6ccccc65)o4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H21N3O5/c31-24-10-8-21(25(32)29-24)30-14-17-11-15(5-7-19(17)27(30)34)13-28-26(33)23-12-20-18-4-2-1-3-16(18)6-9-22(20)35-23/h1-7,9,11-12,21H,8,10,13-14H2,(H,28,33)(H,29,31,32)
InChIKeyMOAYHXAQJKGFCR-UHFFFAOYSA-N
XLogP3.28
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]quinoxaline-2-carboxamide
CID 168880034
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-naphthalen-1-ylacetyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167275669
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 24789038
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide (CID 168880101) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide is O=C1CCC(N2Cc3cc(CNC(=O)c4cc5c(ccc6ccccc65)o4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is MOAYHXAQJKGFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c31-24-10-8-21(25(32)29-24)30-14-17-11-15(5-7-19(17)27(30)34)13-28-26(33)23-12-20-18-4-2-1-3-16(18)6-9-22(20)35-23/h1-7,9,11-12,21H,8,10,13-14H2,(H,28,33)(H,29,31,32).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 168880101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).