N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide

C25H26N2O4 — CID 170731830

IUPACN-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)CCCCC1=O)C2=O
InChIInChI=1S/C25H26N2O4/c1-16-6-2-4-8-20(16)24(30)26-18-10-12-21-17(14-18)15-27(25(21)31)22-13-11-19(28)7-3-5-9-23(22)29/h2,4,6,8,10,12,14,22H,3,5,7,9,11,13,15H2,1H3,(H,26,30)
InChIKeyXWPADUAYHLRPGF-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.06
Rot. Bonds3

About N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide

N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide (PubChem CID 170731830) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
PubChem CID170731830
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)CCCCC1=O)C2=O
InChIInChI=1S/C25H26N2O4/c1-16-6-2-4-8-20(16)24(30)26-18-10-12-21-17(14-18)15-27(25(21)31)22-13-11-19(28)7-3-5-9-23(22)29/h2,4,6,8,10,12,14,22H,3,5,7,9,11,13,15H2,1H3,(H,26,30)
InChIKeyXWPADUAYHLRPGF-UHFFFAOYSA-N
XLogP4.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-5-yl]-3-(methanesulfonamido)benzamide
CID 170731879
N-[1-oxo-2-(7-oxo-2-sulfanylidenecyclononyl)-3H-isoindol-5-yl]acetamide
CID 170731888
N-[2-(2,6-dioxocyclooctyl)-3-oxo-1H-isoindol-5-yl]-2-methylbenzenesulfinamide
CID 166985416
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
2-(azetidin-3-ylmethoxy)-N-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]benzamide
CID 167441368
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-methyl-1-phenylimidazole-4-carboxamide
CID 170628932
2-(azetidin-3-ylmethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]benzamide
CID 175849835
N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
CID 170731896
2-methyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 40805138
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-2-methylbenzamide
CID 3536498
3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide
CID 177188047

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
The IUPAC name of N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide (CID 170731830) is N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)CCCCC1=O)C2=O.
What is the InChIKey of N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
The InChIKey is XWPADUAYHLRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-6-2-4-8-20(16)24(30)26-18-10-12-21-17(14-18)15-27(25(21)31)22-13-11-19(28)7-3-5-9-23(22)29/h2,4,6,8,10,12,14,22H,3,5,7,9,11,13,15H2,1H3,(H,26,30).
What are the key properties of N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide has a molecular weight of 418.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 170731830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).