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

C20H18Cl2N2O3 — CID 11495129

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

(3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione (PubChem CID 11495129) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione
• PubChem CID: 11495129
• Molecular Formula: C20H18Cl2N2O3
• Molecular Weight: 405.28 g/mol
• Exact Mass: 404.07
• IUPAC Name: (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2C(=O)C[C@H](O)C2=O)C1
• InChI: InChI=1S/C20H18Cl2N2O3/c1-23-9-14(13-6-11(21)7-16(22)15(13)10-23)12-4-2-3-5-17(12)24-19(26)8-18(25)20(24)27/h2-7,14,18,25H,8-10H2,1H3/t14-,18-/m0/s1
• InChIKey: HDQATPPCQCUCCE-KSSFIOAISA-N
• XLogP: 3.19
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.28
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?

The IUPAC name of (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione (CID 11495129) is (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?

The canonical SMILES for (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2C(=O)C[C@H](O)C2=O)C1.

What is the InChIKey of (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?

The InChIKey is HDQATPPCQCUCCE-KSSFIOAISA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-23-9-14(13-6-11(21)7-16(22)15(13)10-23)12-4-2-3-5-17(12)24-19(26)8-18(25)20(24)27/h2-7,14,18,25H,8-10H2,1H3/t14-,18-/m0/s1.

What are the key properties of (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?

(3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione has a molecular weight of 405.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 11495129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).