(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione

C22H26N2O5 — CID 124741409

IUPAC(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N(C)Cc3ccc([C@H]4C[C@H]4C)o3)C2=O)cc1OC
InChIInChI=1S/C22H26N2O5/c1-13-9-16(13)18-8-6-15(29-18)12-23(2)17-11-21(25)24(22(17)26)14-5-7-19(27-3)20(10-14)28-4/h5-8,10,13,16-17H,9,11-12H2,1-4H3/t13-,16+,17+/m1/s1
InChIKeyWHXTXTNZSIOYHK-COXVUDFISA-N
MW398.46 g/mol
LogP3.18
Rot. Bonds7

About (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione

(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione (PubChem CID 124741409) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione
PubChem CID124741409
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N(C)Cc3ccc([C@H]4C[C@H]4C)o3)C2=O)cc1OC
InChIInChI=1S/C22H26N2O5/c1-13-9-16(13)18-8-6-15(29-18)12-23(2)17-11-21(25)24(22(17)26)14-5-7-19(27-3)20(10-14)28-4/h5-8,10,13,16-17H,9,11-12H2,1-4H3/t13-,16+,17+/m1/s1
InChIKeyWHXTXTNZSIOYHK-COXVUDFISA-N
XLogP3.18
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.18
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 (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione (CID 124741409) is (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N(C)Cc3ccc([C@H]4C[C@H]4C)o3)C2=O)cc1OC.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione?
The InChIKey is WHXTXTNZSIOYHK-COXVUDFISA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-9-16(13)18-8-6-15(29-18)12-23(2)17-11-21(25)24(22(17)26)14-5-7-19(27-3)20(10-14)28-4/h5-8,10,13,16-17H,9,11-12H2,1-4H3/t13-,16+,17+/m1/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione?
(3S)-1-(3,4-dimethoxyphenyl)-3-[methyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione has a molecular weight of 398.46 g/mol, XLogP of 3.18, 7 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-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 124741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).