(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H26N2O5 — CID 7547320

IUPAC(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O5/c1-15-5-8-18(9-6-15)25-14-17(13-22(25)27)24-21(26)10-7-16-11-19(28-2)23(30-4)20(12-16)29-3/h5-12,17H,13-14H2,1-4H3,(H,24,26)/b10-7+/t17-/m0/s1
InChIKeyZUQVQUUQMMLULV-JEJOPICUSA-N
MW410.47 g/mol
LogP2.96
Rot. Bonds7

About (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 7547320) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID7547320
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O5/c1-15-5-8-18(9-6-15)25-14-17(13-22(25)27)24-21(26)10-7-16-11-19(28-2)23(30-4)20(12-16)29-3/h5-12,17H,13-14H2,1-4H3,(H,24,26)/b10-7+/t17-/m0/s1
InChIKeyZUQVQUUQMMLULV-JEJOPICUSA-N
XLogP2.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255249
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 178187305
(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7563894
(Z)-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 7255727
3-(3,4-dimethoxyphenyl)-N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 71962645
(Z)-N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 7547805
3,4-dimethoxy-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 18573314
(E)-N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 178187837
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7552490
1-(5-chloro-2-methoxyphenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969476
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 7547320) is (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ZUQVQUUQMMLULV-JEJOPICUSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15-5-8-18(9-6-15)25-14-17(13-22(25)27)24-21(26)10-7-16-11-19(28-2)23(30-4)20(12-16)29-3/h5-12,17H,13-14H2,1-4H3,(H,24,26)/b10-7+/t17-/m0/s1.
What are the key properties of (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 410.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7547320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).