1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione

C26H30N2O4 — CID 110558876

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccccc3)=C(N3CCCC(C)C3)C2=O)cc1OC
InChIInChI=1S/C26H30N2O4/c1-18-8-7-14-27(17-18)24-23(20-9-5-4-6-10-20)25(29)28(26(24)30)15-13-19-11-12-21(31-2)22(16-19)32-3/h4-6,9-12,16,18H,7-8,13-15,17H2,1-3H3
InChIKeyHKUYSNRBFZPKNB-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110558876) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110558876
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccccc3)=C(N3CCCC(C)C3)C2=O)cc1OC
InChIInChI=1S/C26H30N2O4/c1-18-8-7-14-27(17-18)24-23(20-9-5-4-6-10-20)25(29)28(26(24)30)15-13-19-11-12-21(31-2)22(16-19)32-3/h4-6,9-12,16,18H,7-8,13-15,17H2,1-3H3
InChIKeyHKUYSNRBFZPKNB-UHFFFAOYSA-N
XLogP3.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
4-[2-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]ethyl]benzenesulfonamide
CID 110560003
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569140
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543257
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558865
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558845
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560573
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110563829
1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540888

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione (CID 110558876) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(c3ccccc3)=C(N3CCCC(C)C3)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is HKUYSNRBFZPKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-18-8-7-14-27(17-18)24-23(20-9-5-4-6-10-20)25(29)28(26(24)30)15-13-19-11-12-21(31-2)22(16-19)32-3/h4-6,9-12,16,18H,7-8,13-15,17H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 434.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).