ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate

C27H30ClN3O6 — CID 118418394

IUPACethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(O[C@@H]2CCN(c3ccc4c(c3)C(=O)N(CC(=O)N(C)C)C4)C2=O)ccc1Cl
InChIInChI=1S/C27H30ClN3O6/c1-4-36-25(33)10-6-17-13-20(8-9-22(17)28)37-23-11-12-31(27(23)35)19-7-5-18-15-30(16-24(32)29(2)3)26(34)21(18)14-19/h5,7-9,13-14,23H,4,6,10-12,15-16H2,1-3H3/t23-/m1/s1
InChIKeyAPEZDQVUDVKNNI-HSZRJFAPSA-N
MW528.01 g/mol
LogP3.06
Rot. Bonds9

About ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate

ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate (PubChem CID 118418394) has the molecular formula C27H30ClN3O6 and a molecular weight of 528.01 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate
PubChem CID118418394
Molecular FormulaC27H30ClN3O6
Molecular Weight528.01 g/mol
Exact Mass527.18
IUPAC Nameethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(O[C@@H]2CCN(c3ccc4c(c3)C(=O)N(CC(=O)N(C)C)C4)C2=O)ccc1Cl
InChIInChI=1S/C27H30ClN3O6/c1-4-36-25(33)10-6-17-13-20(8-9-22(17)28)37-23-11-12-31(27(23)35)19-7-5-18-15-30(16-24(32)29(2)3)26(34)21(18)14-19/h5,7-9,13-14,23H,4,6,10-12,15-16H2,1-3H3/t23-/m1/s1
InChIKeyAPEZDQVUDVKNNI-HSZRJFAPSA-N
XLogP3.06
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate with MolForge

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Related Compounds

N,N-dimethyl-2-[3-oxo-5-[2-oxo-3-[4-(1,2,4-triazol-1-yl)phenoxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 135191081
N,N-dimethyl-2-[3-oxo-5-[(3R)-2-oxo-3-[4-(2-propan-2-yl-4H-imidazol-5-yl)phenoxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 135190935
N,N-dimethyl-2-[5-[(3R)-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 118418360
N,N-dimethyl-2-[5-[(3R)-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 118418459
N,N-dimethyl-2-[3-oxo-5-[2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 123393220
ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate
CID 126483218
2-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 123440471
2-[5-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 118418381
2-[3-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
CID 118418329
4-(2,3-dihydropyridin-6-yloxy)phenol;N,N-dimethyl-2-[3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]acetamide
CID 144936926
2-[5-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide
CID 126482608
6-[(3R)-3-[(6-ethoxy-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
CID 118418279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate?
The IUPAC name of ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate (CID 118418394) is ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate is CCOC(=O)CCc1cc(O[C@@H]2CCN(c3ccc4c(c3)C(=O)N(CC(=O)N(C)C)C4)C2=O)ccc1Cl.
What is the InChIKey of ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate?
The InChIKey is APEZDQVUDVKNNI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClN3O6/c1-4-36-25(33)10-6-17-13-20(8-9-22(17)28)37-23-11-12-31(27(23)35)19-7-5-18-15-30(16-24(32)29(2)3)26(34)21(18)14-19/h5,7-9,13-14,23H,4,6,10-12,15-16H2,1-3H3/t23-/m1/s1.
What are the key properties of ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate?
ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate has a molecular weight of 528.01 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate is sourced from PubChem (CID 118418394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).