(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

C23H26ClN3O5 — CID 26003271

IUPAC(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@@H](C(=O)NCC(=O)Nc3cccc(C)c3C)CC2=O)cc1Cl
InChIInChI=1S/C23H26ClN3O5/c1-13-6-5-7-17(14(13)2)26-21(28)11-25-23(30)15-8-22(29)27(12-15)18-9-16(24)19(31-3)10-20(18)32-4/h5-7,9-10,15H,8,11-12H2,1-4H3,(H,25,30)(H,26,28)/t15-/m0/s1
InChIKeyCBPLUXINPMWLED-HNNXBMFYSA-N
MW459.93 g/mol
LogP3.08
Rot. Bonds7

About (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 26003271) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID26003271
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@@H](C(=O)NCC(=O)Nc3cccc(C)c3C)CC2=O)cc1Cl
InChIInChI=1S/C23H26ClN3O5/c1-13-6-5-7-17(14(13)2)26-21(28)11-25-23(30)15-8-22(29)27(12-15)18-9-16(24)19(31-3)10-20(18)32-4/h5-7,9-10,15H,8,11-12H2,1-4H3,(H,25,30)(H,26,28)/t15-/m0/s1
InChIKeyCBPLUXINPMWLED-HNNXBMFYSA-N
XLogP3.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8714268
(3R)-1-(5-chloro-2-methoxyphenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 41156421
(3S)-1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1233393
1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2932312
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrrolidine-3-carboxamide
CID 55331707
(3S)-N-(3-chloro-2-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41133153
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
CID 26820068
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26268983
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 42057854
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 26360848
N-(3-chloro-4-methoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185946
(3R)-1-(5-chloro-2-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 9489350

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (CID 26003271) is (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is COc1cc(OC)c(N2C[C@@H](C(=O)NCC(=O)Nc3cccc(C)c3C)CC2=O)cc1Cl.
What is the InChIKey of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CBPLUXINPMWLED-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-13-6-5-7-17(14(13)2)26-21(28)11-25-23(30)15-8-22(29)27(12-15)18-9-16(24)19(31-3)10-20(18)32-4/h5-7,9-10,15H,8,11-12H2,1-4H3,(H,25,30)(H,26,28)/t15-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 459.93 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 26003271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).