N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide

C33H30N4O4 — CID 135350054

IUPACN-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide
SMILESCC(CNC(=O)c1ccccc1O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C33H30N4O4/c1-21(19-34-31(39)25-12-6-8-14-29(25)38)17-30-35-27-16-15-23(18-28(27)36-30)33(41)26-13-7-5-11-24(26)32(40)37(33)20-22-9-3-2-4-10-22/h2-16,18,21,38,41H,17,19-20H2,1H3,(H,34,39)(H,35,36)
InChIKeyOPKPXAMJFPKZBG-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.73
Rot. Bonds8

About N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide

N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide (PubChem CID 135350054) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide
PubChem CID135350054
Molecular FormulaC33H30N4O4
Molecular Weight546.63 g/mol
Exact Mass546.23
IUPAC NameN-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide
SMILESCC(CNC(=O)c1ccccc1O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C33H30N4O4/c1-21(19-34-31(39)25-12-6-8-14-29(25)38)17-30-35-27-16-15-23(18-28(27)36-30)33(41)26-13-7-5-11-24(26)32(40)37(33)20-22-9-3-2-4-10-22/h2-16,18,21,38,41H,17,19-20H2,1H3,(H,34,39)(H,35,36)
InChIKeyOPKPXAMJFPKZBG-UHFFFAOYSA-N
XLogP4.73
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide (CID 135350054) is N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide is CC(CNC(=O)c1ccccc1O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide?
The InChIKey is OPKPXAMJFPKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-21(19-34-31(39)25-12-6-8-14-29(25)38)17-30-35-27-16-15-23(18-28(27)36-30)33(41)26-13-7-5-11-24(26)32(40)37(33)20-22-9-3-2-4-10-22/h2-16,18,21,38,41H,17,19-20H2,1H3,(H,34,39)(H,35,36).
What are the key properties of N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide?
N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide has a molecular weight of 546.63 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2-methylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 135350054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).