[4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C28H32BrClN2O4 — CID 11203955

IUPAC[4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(COc3ccc(Br)cc3CN(C)C)cc1)CC2.Cl
InChIInChI=1S/C28H31BrN2O4.ClH/c1-30(2)16-23-13-24(29)9-10-25(23)35-18-19-5-7-20(8-6-19)28(32)31-12-11-21-14-26(33-3)27(34-4)15-22(21)17-31;/h5-10,13-15H,11-12,16-18H2,1-4H3;1H
InChIKeyZSSMUIKCSKXOAN-UHFFFAOYSA-N
MW575.93 g/mol
LogP5.73
Rot. Bonds8

About [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

[4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 11203955) has the molecular formula C28H32BrClN2O4 and a molecular weight of 575.93 g/mol. Its IUPAC name is [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID11203955
Molecular FormulaC28H32BrClN2O4
Molecular Weight575.93 g/mol
Exact Mass574.12
IUPAC Name[4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(COc3ccc(Br)cc3CN(C)C)cc1)CC2.Cl
InChIInChI=1S/C28H31BrN2O4.ClH/c1-30(2)16-23-13-24(29)9-10-25(23)35-18-19-5-7-20(8-6-19)28(32)31-12-11-21-14-26(33-3)27(34-4)15-22(21)17-31;/h5-10,13-15H,11-12,16-18H2,1-4H3;1H
InChIKeyZSSMUIKCSKXOAN-UHFFFAOYSA-N
XLogP5.73
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.93
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 11203955) is [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is COc1cc2c(cc1OC)CN(C(=O)c1ccc(COc3ccc(Br)cc3CN(C)C)cc1)CC2.Cl.
What is the InChIKey of [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is ZSSMUIKCSKXOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O4.ClH/c1-30(2)16-23-13-24(29)9-10-25(23)35-18-19-5-7-20(8-6-19)28(32)31-12-11-21-14-26(33-3)27(34-4)15-22(21)17-31;/h5-10,13-15H,11-12,16-18H2,1-4H3;1H.
What are the key properties of [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
[4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 575.93 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 11203955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).