(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione

C23H26N2O5 — CID 41390628

IUPAC(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione
SMILESC=CCOc1ccc(CN(C)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C23H26N2O5/c1-5-12-30-18-9-6-16(7-10-18)15-24(2)19-14-22(26)25(23(19)27)17-8-11-20(28-3)21(13-17)29-4/h5-11,13,19H,1,12,14-15H2,2-4H3/t19-/m0/s1
InChIKeyFTLLCVMAOPJYJQ-IBGZPJMESA-N
MW410.47 g/mol
LogP3.03
Rot. Bonds9

About (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione

(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione (PubChem CID 41390628) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione
PubChem CID41390628
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione
SMILESC=CCOc1ccc(CN(C)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C23H26N2O5/c1-5-12-30-18-9-6-16(7-10-18)15-24(2)19-14-22(26)25(23(19)27)17-8-11-20(28-3)21(13-17)29-4/h5-11,13,19H,1,12,14-15H2,2-4H3/t19-/m0/s1
InChIKeyFTLLCVMAOPJYJQ-IBGZPJMESA-N
XLogP3.03
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione (CID 41390628) is (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione is C=CCOc1ccc(CN(C)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione?
The InChIKey is FTLLCVMAOPJYJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-12-30-18-9-6-16(7-10-18)15-24(2)19-14-22(26)25(23(19)27)17-8-11-20(28-3)21(13-17)29-4/h5-11,13,19H,1,12,14-15H2,2-4H3/t19-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione?
(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione has a molecular weight of 410.47 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 41390628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).