1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C22H26BrNO2 — CID 22406883

IUPAC1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(C1(c3ccccc3Br)CCC1)N(C)CC2
InChIInChI=1S/C22H26BrNO2/c1-24-12-9-15-13-19(25-2)20(26-3)14-16(15)21(24)22(10-6-11-22)17-7-4-5-8-18(17)23/h4-5,7-8,13-14,21H,6,9-12H2,1-3H3
InChIKeyNBOTTXDUXPXYPD-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.12
Rot. Bonds4

About 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 22406883) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID22406883
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(C1(c3ccccc3Br)CCC1)N(C)CC2
InChIInChI=1S/C22H26BrNO2/c1-24-12-9-15-13-19(25-2)20(26-3)14-16(15)21(24)22(10-6-11-22)17-7-4-5-8-18(17)23/h4-5,7-8,13-14,21H,6,9-12H2,1-3H3
InChIKeyNBOTTXDUXPXYPD-UHFFFAOYSA-N
XLogP5.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 22406883) is 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(C1(c3ccccc3Br)CCC1)N(C)CC2.
What is the InChIKey of 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NBOTTXDUXPXYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-24-12-9-15-13-19(25-2)20(26-3)14-16(15)21(24)22(10-6-11-22)17-7-4-5-8-18(17)23/h4-5,7-8,13-14,21H,6,9-12H2,1-3H3.
What are the key properties of 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 416.36 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22406883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).