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

C22H21Cl2N3O2 — CID 91056684

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

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one (PubChem CID 91056684) 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]-4-hydroxy-1-methylimidazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one
• PubChem CID: 91056684
• 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]-4-hydroxy-1-methylimidazol-2-one
• 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/h2-5,8-9,12,14,17,28H,6-7,10-11H2,1H3/t17-/m0/s1
• InChIKey: JBZLYDDDZIBDST-KRWDZBQOSA-N
• XLogP: 4.30
• TPSA: 50.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.34
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-4-hydroxy-1-methylimidazol-2-one?

The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one (CID 91056684) is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one.

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

The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one 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]-4-hydroxy-1-methylimidazol-2-one?

The InChIKey is JBZLYDDDZIBDST-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/h2-5,8-9,12,14,17,28H,6-7,10-11H2,1H3/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]-4-hydroxy-1-methylimidazol-2-one?

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one has a molecular weight of 430.34 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-hydroxy-1-methylimidazol-2-one is sourced from PubChem (CID 91056684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).