(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C29H36N2O5 — CID 40955431

IUPAC(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C29H36N2O5/c1-18(2)11-14-35-23-8-6-7-20(17-23)26-25(28(33)29(34)31(26)13-12-30(4)5)27(32)21-9-10-24-22(16-21)15-19(3)36-24/h6-10,16-19,26,32H,11-15H2,1-5H3/t19-,26+/m0/s1
InChIKeyOQMIVSKGJCAITR-AFMDSPMNSA-N
MW492.62 g/mol
LogP4.42
Rot. Bonds9

About (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 40955431) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID40955431
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C29H36N2O5/c1-18(2)11-14-35-23-8-6-7-20(17-23)26-25(28(33)29(34)31(26)13-12-30(4)5)27(32)21-9-10-24-22(16-21)15-19(3)36-24/h6-10,16-19,26,32H,11-15H2,1-5H3/t19-,26+/m0/s1
InChIKeyOQMIVSKGJCAITR-AFMDSPMNSA-N
XLogP4.42
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 98278074
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 41040189
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 28875272
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28876356
(4E,5R)-5-(3-butoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98381439
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 41020216
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 40984629
(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98278080
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40955039
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40905589
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98353469
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28857221

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 40955431) is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CC(C)CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is OQMIVSKGJCAITR-AFMDSPMNSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-18(2)11-14-35-23-8-6-7-20(17-23)26-25(28(33)29(34)31(26)13-12-30(4)5)27(32)21-9-10-24-22(16-21)15-19(3)36-24/h6-10,16-19,26,32H,11-15H2,1-5H3/t19-,26+/m0/s1.
What are the key properties of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 492.62 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 40955431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).