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

C22H21Cl2N3O2 — CID 66864824

IUPAC3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(c2ccccc2C2CN(C3CC3)Cc3c(Cl)cc(Cl)cc32)C1=O
InChIInChI=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
InChIKeyPLXHIVCGYJHTGR-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.50
Rot. Bonds3

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

3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione (PubChem CID 66864824) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione
PubChem CID66864824
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(c2ccccc2C2CN(C3CC3)Cc3c(Cl)cc(Cl)cc32)C1=O
InChIInChI=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
InChIKeyPLXHIVCGYJHTGR-UHFFFAOYSA-N
XLogP4.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione
CID 11640556
3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride
CID 66865293
3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one
CID 91056684
3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 11647065
1-[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione
CID 11689628
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2,5-dione;hydrochloride
CID 66865360
3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1H-imidazol-2-one
CID 91178447
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidin-2-one
CID 66864800
1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride
CID 162337069
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-imidazol-2-one
CID 66865105
3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one
CID 91052953
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol
CID 91534108

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione (CID 66864824) is 3-[2-(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-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione is CN1CC(=O)N(c2ccccc2C2CN(C3CC3)Cc3c(Cl)cc(Cl)cc32)C1=O.
What is the InChIKey of 3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is PLXHIVCGYJHTGR-UHFFFAOYSA-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.
What are the key properties of 3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione?
3-[2-(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-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 66864824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).