N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C21H21N3O3 — CID 1166710

IUPACN-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(25)22-17-6-8-18(9-7-17)24-20(26)12-19(21(24)27)23-11-10-15-4-2-3-5-16(15)13-23/h2-9,19H,10-13H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyVZZFWABQPUJRGX-IBGZPJMESA-N
MW363.42 g/mol
LogP2.34
Rot. Bonds3

About N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 1166710) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID1166710
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(25)22-17-6-8-18(9-7-17)24-20(26)12-19(21(24)27)23-11-10-15-4-2-3-5-16(15)13-23/h2-9,19H,10-13H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyVZZFWABQPUJRGX-IBGZPJMESA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 950928
2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861092
N-[4-[(3R)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl]acetamide
CID 29146918
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
N-[4-[(3R)-3-(4-methyl-1,4-diazepan-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 822092
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
(3R)-1-(3,5-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 2000820
N-[4-[3-(3,4,5,6,7,8-hexahydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 20980141
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 888733
ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 3148451
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 1166710) is N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is VZZFWABQPUJRGX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(25)22-17-6-8-18(9-7-17)24-20(26)12-19(21(24)27)23-11-10-15-4-2-3-5-16(15)13-23/h2-9,19H,10-13H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 1166710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).