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

C21H19Cl2N3O2 — CID 91178447

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

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one (PubChem CID 91178447) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one
• PubChem CID: 91178447
• Molecular Formula: C21H19Cl2N3O2
• Molecular Weight: 416.31 g/mol
• Exact Mass: 415.09
• IUPAC Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one
• SMILES: O=c1[nH]cc(O)n1-c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C21H19Cl2N3O2/c22-12-7-15-16(10-25(13-5-6-13)11-17(15)18(23)8-12)14-3-1-2-4-19(14)26-20(27)9-24-21(26)28/h1-4,7-9,13,16,27H,5-6,10-11H2,(H,24,28)/t16-/m0/s1
• InChIKey: JCIGLYBLJNSOQX-INIZCTEOSA-N
• XLogP: 4.29
• TPSA: 61.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.31
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-1H-imidazol-2-one?

The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one (CID 91178447) is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-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-1H-imidazol-2-one?

The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one is O=c1[nH]cc(O)n1-c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21.

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

The InChIKey is JCIGLYBLJNSOQX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c22-12-7-15-16(10-25(13-5-6-13)11-17(15)18(23)8-12)14-3-1-2-4-19(14)26-20(27)9-24-21(26)28/h1-4,7-9,13,16,27H,5-6,10-11H2,(H,24,28)/t16-/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-1H-imidazol-2-one?

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one has a molecular weight of 416.31 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-1H-imidazol-2-one is sourced from PubChem (CID 91178447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).