(2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

C35H34N4O5 — CID 67162543

IUPAC(2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)(COCc1ccccc1)COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C35H34N4O5/c1-34(2,22-43-21-25-13-7-4-8-14-25)23-44-33(41)38-32-36-29-18-17-26(19-30(29)37-32)35(42)28-16-10-9-15-27(28)31(40)39(35)20-24-11-5-3-6-12-24/h3-19,42H,20-23H2,1-2H3,(H2,36,37,38,41)
InChIKeyPFRVRAHBJJQPSD-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.20
Rot. Bonds10

About (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

(2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 67162543) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID67162543
Molecular FormulaC35H34N4O5
Molecular Weight590.68 g/mol
Exact Mass590.25
IUPAC Name(2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)(COCc1ccccc1)COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C35H34N4O5/c1-34(2,22-43-21-25-13-7-4-8-14-25)23-44-33(41)38-32-36-29-18-17-26(19-30(29)37-32)35(42)28-16-10-9-15-27(28)31(40)39(35)20-24-11-5-3-6-12-24/h3-19,42H,20-23H2,1-2H3,(H2,36,37,38,41)
InChIKeyPFRVRAHBJJQPSD-UHFFFAOYSA-N
XLogP6.20
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 67162543) is (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is CC(C)(COCc1ccccc1)COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is PFRVRAHBJJQPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-34(2,22-43-21-25-13-7-4-8-14-25)23-44-33(41)38-32-36-29-18-17-26(19-30(29)37-32)35(42)28-16-10-9-15-27(28)31(40)39(35)20-24-11-5-3-6-12-24/h3-19,42H,20-23H2,1-2H3,(H2,36,37,38,41).
What are the key properties of (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
(2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 590.68 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 67162543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).