2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione

C33H39N3O5 — CID 58295945

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCOCc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39N3O5/c1-4-34-17-19-35(20-18-34)28-13-8-12-26-31(28)33(38)36(32(26)37)27(25-15-16-29(39-2)30(22-25)40-3)14-9-21-41-23-24-10-6-5-7-11-24/h5-8,10-13,15-16,22,27H,4,9,14,17-21,23H2,1-3H3/t27-/m1/s1
InChIKeyKZFVNJDFORMODC-HHHXNRCGSA-N
MW557.69 g/mol
LogP5.18
Rot. Bonds12

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione (PubChem CID 58295945) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
PubChem CID58295945
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCOCc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39N3O5/c1-4-34-17-19-35(20-18-34)28-13-8-12-26-31(28)33(38)36(32(26)37)27(25-15-16-29(39-2)30(22-25)40-3)14-9-21-41-23-24-10-6-5-7-11-24/h5-8,10-13,15-16,22,27H,4,9,14,17-21,23H2,1-3H3/t27-/m1/s1
InChIKeyKZFVNJDFORMODC-HHHXNRCGSA-N
XLogP5.18
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 67046112
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295901
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate
CID 174563408
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid
CID 161285118
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 67140224
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide
CID 67140614
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide
CID 140592615
2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25125765
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide
CID 90840344
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide
CID 70314425

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione (CID 58295945) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione is CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCOCc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The InChIKey is KZFVNJDFORMODC-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-4-34-17-19-35(20-18-34)28-13-8-12-26-31(28)33(38)36(32(26)37)27(25-15-16-29(39-2)30(22-25)40-3)14-9-21-41-23-24-10-6-5-7-11-24/h5-8,10-13,15-16,22,27H,4,9,14,17-21,23H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione has a molecular weight of 557.69 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 58295945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).