3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione

C24H26N2O2 — CID 110559298

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccccc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C24H26N2O2/c1-2-3-9-15-26-23(27)21(19-11-5-4-6-12-19)22(24(26)28)25-16-14-18-10-7-8-13-20(18)17-25/h4-8,10-13H,2-3,9,14-17H2,1H3
InChIKeyRFQODBADZDCUTN-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.01
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione (PubChem CID 110559298) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
PubChem CID110559298
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccccc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C24H26N2O2/c1-2-3-9-15-26-23(27)21(19-11-5-4-6-12-19)22(24(26)28)25-16-14-18-10-7-8-13-20(18)17-25/h4-8,10-13H,2-3,9,14-17H2,1H3
InChIKeyRFQODBADZDCUTN-UHFFFAOYSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
CID 110569596
3-(2,3-dihydroindol-1-yl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559989
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
1-decyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560027
1-hexyl-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559978
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559397
N-[4-[4-(2,3-dihydroindol-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562565
1-(3-butoxypropyl)-3-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110560078

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione (CID 110559298) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccccc2)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione?
The InChIKey is RFQODBADZDCUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-3-9-15-26-23(27)21(19-11-5-4-6-12-19)22(24(26)28)25-16-14-18-10-7-8-13-20(18)17-25/h4-8,10-13H,2-3,9,14-17H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione has a molecular weight of 374.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).