3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C26H25N3O4 — CID 110563959

IUPAC3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1OC
InChIInChI=1S/C26H25N3O4/c1-28(16-18-8-5-4-6-9-18)24-23(20-11-12-21(32-2)22(14-20)33-3)25(30)29(26(24)31)17-19-10-7-13-27-15-19/h4-15H,16-17H2,1-3H3
InChIKeyZVVZOUSUWPLUNQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.51
Rot. Bonds8

About 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110563959) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110563959
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1OC
InChIInChI=1S/C26H25N3O4/c1-28(16-18-8-5-4-6-9-18)24-23(20-11-12-21(32-2)22(14-20)33-3)25(30)29(26(24)31)17-19-10-7-13-27-15-19/h4-15H,16-17H2,1-3H3
InChIKeyZVVZOUSUWPLUNQ-UHFFFAOYSA-N
XLogP3.51
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110563965
3-[benzyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110560286
3-chloro-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110583682
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564516
3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110576526
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564254
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110564681
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565080
3-(3,4-dimethoxyphenyl)-4-(N-methylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110563883
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110564740
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110563959) is 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is COc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1OC.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is ZVVZOUSUWPLUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-28(16-18-8-5-4-6-9-18)24-23(20-11-12-21(32-2)22(14-20)33-3)25(30)29(26(24)31)17-19-10-7-13-27-15-19/h4-15H,16-17H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 443.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110563959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).