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

C30H34N4O4 — CID 45486908

IUPAC2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C30H34N4O4/c1-20(21-8-5-4-6-9-21)32-14-16-33(17-15-32)24-11-7-10-23-28(24)30(36)34(29(23)35)25(19-31)22-12-13-26(37-2)27(18-22)38-3/h4-13,18,20,25H,14-17,19,31H2,1-3H3/t20-,25?/m0/s1
InChIKeyGARZUTMCULGOHF-JINQPTGOSA-N
MW514.63 g/mol
LogP3.88
Rot. Bonds8

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

2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 45486908) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID45486908
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C30H34N4O4/c1-20(21-8-5-4-6-9-21)32-14-16-33(17-15-32)24-11-7-10-23-28(24)30(36)34(29(23)35)25(19-31)22-12-13-26(37-2)27(18-22)38-3/h4-13,18,20,25H,14-17,19,31H2,1-3H3/t20-,25?/m0/s1
InChIKeyGARZUTMCULGOHF-JINQPTGOSA-N
XLogP3.88
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 45486908) is 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is GARZUTMCULGOHF-JINQPTGOSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-20(21-8-5-4-6-9-21)32-14-16-33(17-15-32)24-11-7-10-23-28(24)30(36)34(29(23)35)25(19-31)22-12-13-26(37-2)27(18-22)38-3/h4-13,18,20,25H,14-17,19,31H2,1-3H3/t20-,25?/m0/s1.
What are the key properties of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 514.63 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45486908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).