1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide

C20H23BrClNO2 — CID 22406884

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
SMILESBr.CN1CCc2cc(O)c(O)cc2C1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H22ClNO2.BrH/c1-22-10-7-13-11-17(23)18(24)12-16(13)19(22)20(8-2-9-20)14-3-5-15(21)6-4-14;/h3-6,11-12,19,23-24H,2,7-10H2,1H3;1H
InChIKeyUZXYMJUUIURMOH-UHFFFAOYSA-N
MW424.77 g/mol
LogP4.98
Rot. Bonds2

About 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide

1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide (PubChem CID 22406884) has the molecular formula C20H23BrClNO2 and a molecular weight of 424.77 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
PubChem CID22406884
Molecular FormulaC20H23BrClNO2
Molecular Weight424.77 g/mol
Exact Mass423.06
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
SMILESBr.CN1CCc2cc(O)c(O)cc2C1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H22ClNO2.BrH/c1-22-10-7-13-11-17(23)18(24)12-16(13)19(22)20(8-2-9-20)14-3-5-15(21)6-4-14;/h3-6,11-12,19,23-24H,2,7-10H2,1H3;1H
InChIKeyUZXYMJUUIURMOH-UHFFFAOYSA-N
XLogP4.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.77
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide (CID 22406884) is 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide is Br.CN1CCc2cc(O)c(O)cc2C1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
The InChIKey is UZXYMJUUIURMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2.BrH/c1-22-10-7-13-11-17(23)18(24)12-16(13)19(22)20(8-2-9-20)14-3-5-15(21)6-4-14;/h3-6,11-12,19,23-24H,2,7-10H2,1H3;1H.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide has a molecular weight of 424.77 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 22406884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).