(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H20N2O4 — CID 51933943

IUPAC(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C21H20N2O4/c1-4-14-6-5-7-16(10-14)22-21(25)15-11-20(24)23(13-15)17-8-9-18(26-2)19(12-17)27-3/h1,5-10,12,15H,11,13H2,2-3H3,(H,22,25)/t15-/m0/s1
InChIKeyIQBOQJZBNGUTHJ-HNNXBMFYSA-N
MW364.40 g/mol
LogP2.68
Rot. Bonds5

About (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51933943) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51933943
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C21H20N2O4/c1-4-14-6-5-7-16(10-14)22-21(25)15-11-20(24)23(13-15)17-8-9-18(26-2)19(12-17)27-3/h1,5-10,12,15H,11,13H2,2-3H3,(H,22,25)/t15-/m0/s1
InChIKeyIQBOQJZBNGUTHJ-HNNXBMFYSA-N
XLogP2.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
CID 46569344
N-(3-ethynylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46446482
N-[3-(cyclopropylcarbamoyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569296
(3S)-1-(3,4-dimethylphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393016
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46478090
1-(3,4-dimethoxyphenyl)-N-(3,4-dipropoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573017
methyl 4-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189485
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
CID 110608206
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
1-(3,4-dimethoxyphenyl)-5-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 46578301
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 46586528
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 51933943) is (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide is C#Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IQBOQJZBNGUTHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-4-14-6-5-7-16(10-14)22-21(25)15-11-20(24)23(13-15)17-8-9-18(26-2)19(12-17)27-3/h1,5-10,12,15H,11,13H2,2-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51933943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).