(Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide

C19H23N3O3 — CID 135451203

IUPAC(Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
SMILESCC1(C)Cc2ccccc2C(/C(C(=O)N2CCCC2)=C(/O)C(N)=O)=N1
InChIInChI=1S/C19H23N3O3/c1-19(2)11-12-7-3-4-8-13(12)15(21-19)14(16(23)17(20)24)18(25)22-9-5-6-10-22/h3-4,7-8,23H,5-6,9-11H2,1-2H3,(H2,20,24)/b16-14-
InChIKeyNQABDYWNXVHZGX-PEZBUJJGSA-N
MW341.41 g/mol
LogP1.73
Rot. Bonds3

About (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide

(Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 135451203) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID135451203
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
SMILESCC1(C)Cc2ccccc2C(/C(C(=O)N2CCCC2)=C(/O)C(N)=O)=N1
InChIInChI=1S/C19H23N3O3/c1-19(2)11-12-7-3-4-8-13(12)15(21-19)14(16(23)17(20)24)18(25)22-9-5-6-10-22/h3-4,7-8,23H,5-6,9-11H2,1-2H3,(H2,20,24)/b16-14-
InChIKeyNQABDYWNXVHZGX-PEZBUJJGSA-N
XLogP1.73
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide (CID 135451203) is (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide is CC1(C)Cc2ccccc2C(/C(C(=O)N2CCCC2)=C(/O)C(N)=O)=N1.
What is the InChIKey of (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is NQABDYWNXVHZGX-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2)11-12-7-3-4-8-13(12)15(21-19)14(16(23)17(20)24)18(25)22-9-5-6-10-22/h3-4,7-8,23H,5-6,9-11H2,1-2H3,(H2,20,24)/b16-14-.
What are the key properties of (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide?
(Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 341.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 135451203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).