(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H30N2O6 — CID 41312348

IUPAC(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C29H30N2O6/c1-5-13-37-21-9-10-22(18(2)14-21)27(32)25-26(20-8-11-23(35-3)24(15-20)36-4)31(29(34)28(25)33)17-19-7-6-12-30-16-19/h6-12,14-16,26,32H,5,13,17H2,1-4H3/t26-/m0/s1
InChIKeyKNFUJAFRQAAICC-SANMLTNESA-N
MW502.57 g/mol
LogP4.82
Rot. Bonds9

About (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41312348) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID41312348
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C29H30N2O6/c1-5-13-37-21-9-10-22(18(2)14-21)27(32)25-26(20-8-11-23(35-3)24(15-20)36-4)31(29(34)28(25)33)17-19-7-6-12-30-16-19/h6-12,14-16,26,32H,5,13,17H2,1-4H3/t26-/m0/s1
InChIKeyKNFUJAFRQAAICC-SANMLTNESA-N
XLogP4.82
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 23765004
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6245576
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317624
(4E,5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98377957
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162028
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312338
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98418430
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477632
(5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40915234
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98387176
(5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312327
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6091631

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 41312348) is (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1.
What is the InChIKey of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is KNFUJAFRQAAICC-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O6/c1-5-13-37-21-9-10-22(18(2)14-21)27(32)25-26(20-8-11-23(35-3)24(15-20)36-4)31(29(34)28(25)33)17-19-7-6-12-30-16-19/h6-12,14-16,26,32H,5,13,17H2,1-4H3/t26-/m0/s1.
What are the key properties of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 502.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41312348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).