3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione

C22H21ClN2O2 — CID 110569596

IUPAC3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C22H21ClN2O2/c1-2-12-25-21(26)19(16-7-9-18(23)10-8-16)20(22(25)27)24-13-11-15-5-3-4-6-17(15)14-24/h3-10H,2,11-14H2,1H3
InChIKeyNVRCGIXNMQESGU-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.89
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione (PubChem CID 110569596) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
PubChem CID110569596
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C22H21ClN2O2/c1-2-12-25-21(26)19(16-7-9-18(23)10-8-16)20(22(25)27)24-13-11-15-5-3-4-6-17(15)14-24/h3-10H,2,11-14H2,1H3
InChIKeyNVRCGIXNMQESGU-UHFFFAOYSA-N
XLogP3.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110569941
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110555945
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577082
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546952
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559397
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110569029
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110551488
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione (CID 110569596) is 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione?
The InChIKey is NVRCGIXNMQESGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-2-12-25-21(26)19(16-7-9-18(23)10-8-16)20(22(25)27)24-13-11-15-5-3-4-6-17(15)14-24/h3-10H,2,11-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione has a molecular weight of 380.88 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110569596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).