5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione

C29H30N3O4+ — CID 172640834

IUPAC5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3ccc4c(c3)C(=O)N(CCc3ccccc3)C4=O)CC2)cc1
InChIInChI=1S/C29H29N3O4/c1-36-24-10-7-22(8-11-24)20-30-15-17-31(18-16-30)27(33)23-9-12-25-26(19-23)29(35)32(28(25)34)14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,20H2,1H3/p+1
InChIKeyLMCKMMKMRIIJPS-UHFFFAOYSA-O
MW484.58 g/mol
LogP2.07
Rot. Bonds7

About 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione

5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione (PubChem CID 172640834) has the molecular formula C29H30N3O4+ and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
PubChem CID172640834
Molecular FormulaC29H30N3O4+
Molecular Weight484.58 g/mol
Exact Mass484.22
IUPAC Name5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3ccc4c(c3)C(=O)N(CCc3ccccc3)C4=O)CC2)cc1
InChIInChI=1S/C29H29N3O4/c1-36-24-10-7-22(8-11-24)20-30-15-17-31(18-16-30)27(33)23-9-12-25-26(19-23)29(35)32(28(25)34)14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,20H2,1H3/p+1
InChIKeyLMCKMMKMRIIJPS-UHFFFAOYSA-O
XLogP2.07
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione with MolForge

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9226443
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
5-(2-methylmorpholine-4-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 51293162
4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
CID 29132287
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
N-benzyl-1-[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]piperidine-4-carboxamide
CID 41305590
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione (CID 172640834) is 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione is COc1ccc(C[NH+]2CCN(C(=O)c3ccc4c(c3)C(=O)N(CCc3ccccc3)C4=O)CC2)cc1.
What is the InChIKey of 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
The InChIKey is LMCKMMKMRIIJPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N3O4/c1-36-24-10-7-22(8-11-24)20-30-15-17-31(18-16-30)27(33)23-9-12-25-26(19-23)29(35)32(28(25)34)14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,20H2,1H3/p+1.
What are the key properties of 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione has a molecular weight of 484.58 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione is sourced from PubChem (CID 172640834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).