1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone

C31H37N3O2 — CID 59945672

IUPAC1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCOc1cccc(C(c2ccc3c(c2)CN(C(C)=O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIInChI=1S/C31H37N3O2/c1-22-18-34(23(2)17-32(22)19-25-9-6-5-7-10-25)31(26-11-8-12-30(16-26)36-4)27-13-14-28-20-33(24(3)35)21-29(28)15-27/h5-16,22-23,31H,17-21H2,1-4H3/t22-,23+,31?/m1/s1
InChIKeyGDVHFZDUHUDVGF-SRCUMICNSA-N
MW483.66 g/mol
LogP5.24
Rot. Bonds6

About 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone

1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 59945672) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID59945672
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCOc1cccc(C(c2ccc3c(c2)CN(C(C)=O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIInChI=1S/C31H37N3O2/c1-22-18-34(23(2)17-32(22)19-25-9-6-5-7-10-25)31(26-11-8-12-30(16-26)36-4)27-13-14-28-20-33(24(3)35)21-29(28)15-27/h5-16,22-23,31H,17-21H2,1-4H3/t22-,23+,31?/m1/s1
InChIKeyGDVHFZDUHUDVGF-SRCUMICNSA-N
XLogP5.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69100168
1-[4-[(S)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 158485143
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-methylprop-2-enyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10813958
1-[4-[(S)-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619544
1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 157312292
[3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate
CID 58619567
methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 59945636
2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid
CID 59945629
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone (CID 59945672) is 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone is COc1cccc(C(c2ccc3c(c2)CN(C(C)=O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1.
What is the InChIKey of 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is GDVHFZDUHUDVGF-SRCUMICNSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-22-18-34(23(2)17-32(22)19-25-9-6-5-7-10-25)31(26-11-8-12-30(16-26)36-4)27-13-14-28-20-33(24(3)35)21-29(28)15-27/h5-16,22-23,31H,17-21H2,1-4H3/t22-,23+,31?/m1/s1.
What are the key properties of 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 483.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 59945672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).