3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C30H30N4O3 — CID 45234278

IUPAC3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)CC3NC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C30H30N4O3/c1-20-10-12-22(13-11-20)37-19-28-31-25-8-4-5-9-27(25)34(28)21-14-16-33(17-15-21)29(35)18-26-23-6-2-3-7-24(23)30(36)32-26/h2-13,21,26H,14-19H2,1H3,(H,32,36)
InChIKeyBZNKUPIEXNXDIC-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.96
Rot. Bonds6

About 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 45234278) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID45234278
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)CC3NC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C30H30N4O3/c1-20-10-12-22(13-11-20)37-19-28-31-25-8-4-5-9-27(25)34(28)21-14-16-33(17-15-21)29(35)18-26-23-6-2-3-7-24(23)30(36)32-26/h2-13,21,26H,14-19H2,1H3,(H,32,36)
InChIKeyBZNKUPIEXNXDIC-UHFFFAOYSA-N
XLogP4.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-oxo-2-[4-(2-propylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 45166050
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[2-(phenoxymethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
CID 42437655
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 110712110
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
5-[2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 155952808
N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 97489803
4-[4-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]piperidin-1-yl]-4-oxobutanamide
CID 42431242
5-[[4-[(1-cyclopentylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 127027660
[4-[[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 78881203
(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 92772684
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
4-[[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221139

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 45234278) is 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)CC3NC(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is BZNKUPIEXNXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20-10-12-22(13-11-20)37-19-28-31-25-8-4-5-9-27(25)34(28)21-14-16-33(17-15-21)29(35)18-26-23-6-2-3-7-24(23)30(36)32-26/h2-13,21,26H,14-19H2,1H3,(H,32,36).
What are the key properties of 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 494.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 45234278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).