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

C22H21Cl2N3O2 — CID 11640556

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

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione (PubChem CID 11640556) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione
• PubChem CID: 11640556
• Molecular Formula: C22H21Cl2N3O2
• Molecular Weight: 430.34 g/mol
• Exact Mass: 429.10
• IUPAC Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione
• SMILES: CN1CC(=O)N(c2ccccc2[C@@H]2CN(C3CC3)Cc3c(Cl)cc(Cl)cc32)C1=O
• InChI: InChI=1S/C22H21Cl2N3O2/c1-25-12-21(28)27(22(25)29)20-5-3-2-4-15(20)17-10-26(14-6-7-14)11-18-16(17)8-13(23)9-19(18)24/h2-5,8-9,14,17H,6-7,10-12H2,1H3/t17-/m0/s1
• InChIKey: PLXHIVCGYJHTGR-KRWDZBQOSA-N
• XLogP: 4.50
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.34
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione (CID 11640556) is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione is CN1CC(=O)N(c2ccccc2[C@@H]2CN(C3CC3)Cc3c(Cl)cc(Cl)cc32)C1=O.

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

The InChIKey is PLXHIVCGYJHTGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-25-12-21(28)27(22(25)29)20-5-3-2-4-15(20)17-10-26(14-6-7-14)11-18-16(17)8-13(23)9-19(18)24/h2-5,8-9,14,17H,6-7,10-12H2,1H3/t17-/m0/s1.

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

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 430.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 11640556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).