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

C29H31N3O4 — CID 23627612

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C29H31N3O4/c1-20(22-8-5-4-6-9-22)30-14-16-31(17-15-30)24-11-7-10-23-27(24)29(34)32(28(23)33)19-21-12-13-25(35-2)26(18-21)36-3/h4-13,18,20H,14-17,19H2,1-3H3/t20-/m1/s1
InChIKeyXVYISGJLURJDNX-HXUWFJFHSA-N
MW485.58 g/mol
LogP4.38
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 23627612) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID23627612
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C29H31N3O4/c1-20(22-8-5-4-6-9-22)30-14-16-31(17-15-30)24-11-7-10-23-27(24)29(34)32(28(23)33)19-21-12-13-25(35-2)26(18-21)36-3/h4-13,18,20H,14-17,19H2,1-3H3/t20-/m1/s1
InChIKeyXVYISGJLURJDNX-HXUWFJFHSA-N
XLogP4.38
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 23627612) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is XVYISGJLURJDNX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20(22-8-5-4-6-9-22)30-14-16-31(17-15-30)24-11-7-10-23-27(24)29(34)32(28(23)33)19-21-12-13-25(35-2)26(18-21)36-3/h4-13,18,20H,14-17,19H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 485.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 23627612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).