4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide

C30H32N2O2 — CID 141304329

IUPAC4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C3CCCC3)C4)cc2)cc1
InChIInChI=1S/C30H32N2O2/c1-30(2,3)24-14-10-21(11-15-24)28(33)31-25-16-12-20(13-17-25)22-8-9-23-19-32(26-6-4-5-7-26)29(34)27(23)18-22/h8-18,26H,4-7,19H2,1-3H3,(H,31,33)
InChIKeyGGQGFGBHLNKWMU-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.80
Rot. Bonds4

About 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide

4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide (PubChem CID 141304329) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide
PubChem CID141304329
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C3CCCC3)C4)cc2)cc1
InChIInChI=1S/C30H32N2O2/c1-30(2,3)24-14-10-21(11-15-24)28(33)31-25-16-12-20(13-17-25)22-8-9-23-19-32(26-6-4-5-7-26)29(34)27(23)18-22/h8-18,26H,4-7,19H2,1-3H3,(H,31,33)
InChIKeyGGQGFGBHLNKWMU-UHFFFAOYSA-N
XLogP6.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide (CID 141304329) is 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C3CCCC3)C4)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide?
The InChIKey is GGQGFGBHLNKWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-30(2,3)24-14-10-21(11-15-24)28(33)31-25-16-12-20(13-17-25)22-8-9-23-19-32(26-6-4-5-7-26)29(34)27(23)18-22/h8-18,26H,4-7,19H2,1-3H3,(H,31,33).
What are the key properties of 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide?
4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide has a molecular weight of 452.60 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide is sourced from PubChem (CID 141304329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).