3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide

C19H23N3O3 — CID 7319125

IUPAC3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
SMILESCC1(C)Cc2ccccc2C(C(C(=O)C(N)=O)C(=O)N2CCCC2)=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/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H2,20,24)
InChIKeyNBPZZZJEGKHWCH-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.10
Rot. Bonds4

About 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide

3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide (PubChem CID 7319125) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
PubChem CID7319125
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
SMILESCC1(C)Cc2ccccc2C(C(C(=O)C(N)=O)C(=O)N2CCCC2)=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/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H2,20,24)
InChIKeyNBPZZZJEGKHWCH-UHFFFAOYSA-N
XLogP1.10
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
CID 135451203
ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
CID 7453181
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide
CID 91546533
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
2-[2-(4-acetylphenyl)hydrazinyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 90994480
2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 91239301
4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide
CID 1095045
(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 6947421
1,3,3-trimethyl-4H-isoquinoline;hydrochloride
CID 52995067
ethane;1,3,3-trimethyl-4H-isoquinoline
CID 91378568
2-[(3-chlorophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 4054202
methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 7474764

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide (CID 7319125) is 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide is CC1(C)Cc2ccccc2C(C(C(=O)C(N)=O)C(=O)N2CCCC2)=N1.
What is the InChIKey of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide?
The InChIKey is NBPZZZJEGKHWCH-UHFFFAOYSA-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/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H2,20,24).
What are the key properties of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide?
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide has a molecular weight of 341.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 7319125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).