2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C32H38N4O4 — CID 23627251

IUPAC2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C32H38N4O4/c1-22(23-9-5-4-6-10-23)34-17-19-35(20-18-34)27-12-7-11-25-30(27)32(38)36(31(25)37)26(13-8-16-33)24-14-15-28(39-2)29(21-24)40-3/h4-7,9-12,14-15,21-22,26H,8,13,16-20,33H2,1-3H3/t22-,26?/m1/s1
InChIKeyDCILHRAUYUGNNL-FPSALIRRSA-N
MW542.68 g/mol
LogP4.66
Rot. Bonds10

About 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 23627251) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID23627251
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C32H38N4O4/c1-22(23-9-5-4-6-10-23)34-17-19-35(20-18-34)27-12-7-11-25-30(27)32(38)36(31(25)37)26(13-8-16-33)24-14-15-28(39-2)29(21-24)40-3/h4-7,9-12,14-15,21-22,26H,8,13,16-20,33H2,1-3H3/t22-,26?/m1/s1
InChIKeyDCILHRAUYUGNNL-FPSALIRRSA-N
XLogP4.66
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 23627251) is 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc(C(CCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is DCILHRAUYUGNNL-FPSALIRRSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-22(23-9-5-4-6-10-23)34-17-19-35(20-18-34)27-12-7-11-25-30(27)32(38)36(31(25)37)26(13-8-16-33)24-14-15-28(39-2)29(21-24)40-3/h4-7,9-12,14-15,21-22,26H,8,13,16-20,33H2,1-3H3/t22-,26?/m1/s1.
What are the key properties of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 542.68 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 23627251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).