(2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide

C20H22ClN3O6 — CID 52898877

IUPAC(2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)COc2coc(CN3CCC[C@H]3C(N)=O)cc2=O)cc1Cl
InChIInChI=1S/C20H22ClN3O6/c1-28-17-5-4-12(7-14(17)21)23-19(26)11-30-18-10-29-13(8-16(18)25)9-24-6-2-3-15(24)20(22)27/h4-5,7-8,10,15H,2-3,6,9,11H2,1H3,(H2,22,27)(H,23,26)/t15-/m0/s1
InChIKeyAANVWKGYODNWFN-HNNXBMFYSA-N
MW435.86 g/mol
LogP1.77
Rot. Bonds8

About (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 52898877) has the molecular formula C20H22ClN3O6 and a molecular weight of 435.86 g/mol. Its IUPAC name is (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID52898877
Molecular FormulaC20H22ClN3O6
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name(2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)COc2coc(CN3CCC[C@H]3C(N)=O)cc2=O)cc1Cl
InChIInChI=1S/C20H22ClN3O6/c1-28-17-5-4-12(7-14(17)21)23-19(26)11-30-18-10-29-13(8-16(18)25)9-24-6-2-3-15(24)20(22)27/h4-5,7-8,10,15H,2-3,6,9,11H2,1H3,(H2,22,27)(H,23,26)/t15-/m0/s1
InChIKeyAANVWKGYODNWFN-HNNXBMFYSA-N
XLogP1.77
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
CID 71709723
2-[2-(azepane-1-carbonyl)phenoxy]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 17466964
4-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397187
(2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 72838971
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyphenoxy)acetamide
CID 2712886
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-methoxybenzamide
CID 18085792
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110859521
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5006665
1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
N'-(3-chloro-4-methoxyphenyl)-N-cycloheptylpropanediamide
CID 108951592

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide (CID 52898877) is (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)COc2coc(CN3CCC[C@H]3C(N)=O)cc2=O)cc1Cl.
What is the InChIKey of (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AANVWKGYODNWFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN3O6/c1-28-17-5-4-12(7-14(17)21)23-19(26)11-30-18-10-29-13(8-16(18)25)9-24-6-2-3-15(24)20(22)27/h4-5,7-8,10,15H,2-3,6,9,11H2,1H3,(H2,22,27)(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 435.86 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 52898877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).