1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione

C21H20Cl2N2O2 — CID 11553166

IUPAC1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccccc2[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)C1=O
InChIInChI=1S/C21H20Cl2N2O2/c1-12-7-20(26)25(21(12)27)19-6-4-3-5-14(19)16-10-24(2)11-17-15(16)8-13(22)9-18(17)23/h3-6,8-9,12,16H,7,10-11H2,1-2H3/t12?,16-/m0/s1
InChIKeyQTYOWDNFONCJFW-INSVYWFGSA-N
MW403.31 g/mol
LogP4.47
Rot. Bonds2

About 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione

1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 11553166) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID11553166
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccccc2[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)C1=O
InChIInChI=1S/C21H20Cl2N2O2/c1-12-7-20(26)25(21(12)27)19-6-4-3-5-14(19)16-10-24(2)11-17-15(16)8-13(22)9-18(17)23/h3-6,8-9,12,16H,7,10-11H2,1-2H3/t12?,16-/m0/s1
InChIKeyQTYOWDNFONCJFW-INSVYWFGSA-N
XLogP4.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione (CID 11553166) is 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(c2ccccc2[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)C1=O.
What is the InChIKey of 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is QTYOWDNFONCJFW-INSVYWFGSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-12-7-20(26)25(21(12)27)19-6-4-3-5-14(19)16-10-24(2)11-17-15(16)8-13(22)9-18(17)23/h3-6,8-9,12,16H,7,10-11H2,1-2H3/t12?,16-/m0/s1.
What are the key properties of 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 403.31 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 11553166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).