benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid

C30H24N4O4 — CID 67044537

IUPACbenzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C30H24N4O4/c35-27-23-13-7-8-14-24(23)30(38,34(27)19-21-11-5-2-6-12-21)22-15-16-25-26(17-22)32-28(31-25)33(29(36)37)18-20-9-3-1-4-10-20/h1-17,38H,18-19H2,(H,31,32)(H,36,37)
InChIKeyOWWBOHZJYNHGII-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.10
Rot. Bonds6

About benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid

benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67044537) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67044537
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Namebenzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C30H24N4O4/c35-27-23-13-7-8-14-24(23)30(38,34(27)19-21-11-5-2-6-12-21)22-15-16-25-26(17-22)32-28(31-25)33(29(36)37)18-20-9-3-1-4-10-20/h1-17,38H,18-19H2,(H,31,32)(H,36,37)
InChIKeyOWWBOHZJYNHGII-UHFFFAOYSA-N
XLogP5.10
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid (CID 67044537) is benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid is O=C(O)N(Cc1ccccc1)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is OWWBOHZJYNHGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c35-27-23-13-7-8-14-24(23)30(38,34(27)19-21-11-5-2-6-12-21)22-15-16-25-26(17-22)32-28(31-25)33(29(36)37)18-20-9-3-1-4-10-20/h1-17,38H,18-19H2,(H,31,32)(H,36,37).
What are the key properties of benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 504.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67044537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).