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

C26H29N3O3 — CID 110562551

IUPACN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
SMILESCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C26H29N3O3/c1-3-4-7-15-29-25(31)23(20-10-12-22(13-11-20)27-18(2)30)24(26(29)32)28-16-14-19-8-5-6-9-21(19)17-28/h5-6,8-13H,3-4,7,14-17H2,1-2H3,(H,27,30)
InChIKeyXSFLUOGAICZZOU-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.97
Rot. Bonds7

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

N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110562551) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
PubChem CID110562551
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
SMILESCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C26H29N3O3/c1-3-4-7-15-29-25(31)23(20-10-12-22(13-11-20)27-18(2)30)24(26(29)32)28-16-14-19-8-5-6-9-21(19)17-28/h5-6,8-13H,3-4,7,14-17H2,1-2H3,(H,27,30)
InChIKeyXSFLUOGAICZZOU-UHFFFAOYSA-N
XLogP3.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
CID 110559298
N-[4-[4-(2,3-dihydroindol-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562565
N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562585
N-[4-[4-(3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562563
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562439
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
CID 110569596
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563130
N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563129
N-[4-[1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563090
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110581319
N-[4-[4-[4-(3-methylphenyl)piperazin-1-yl]-2,5-dioxo-1-propylpyrrol-3-yl]phenyl]acetamide
CID 110562622

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide (CID 110562551) is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide is CCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is XSFLUOGAICZZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-4-7-15-29-25(31)23(20-10-12-22(13-11-20)27-18(2)30)24(26(29)32)28-16-14-19-8-5-6-9-21(19)17-28/h5-6,8-13H,3-4,7,14-17H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).