3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride

C23H29ClN2O4 — CID 68517864

IUPAC3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
SMILESCOc1ccc2c(=O)n(C)c(COCC(O)CN(C)C)c(-c3ccccc3)c2c1.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-24(2)13-17(26)14-29-15-21-22(16-8-6-5-7-9-16)20-12-18(28-4)10-11-19(20)23(27)25(21)3;/h5-12,17,26H,13-15H2,1-4H3;1H
InChIKeyZJYLIOIBMSFAQI-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.08
Rot. Bonds8

About 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride

3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride (PubChem CID 68517864) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
PubChem CID68517864
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
SMILESCOc1ccc2c(=O)n(C)c(COCC(O)CN(C)C)c(-c3ccccc3)c2c1.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-24(2)13-17(26)14-29-15-21-22(16-8-6-5-7-9-16)20-12-18(28-4)10-11-19(20)23(27)25(21)3;/h5-12,17,26H,13-15H2,1-4H3;1H
InChIKeyZJYLIOIBMSFAQI-UHFFFAOYSA-N
XLogP3.08
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
The IUPAC name of 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride (CID 68517864) is 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride is COc1ccc2c(=O)n(C)c(COCC(O)CN(C)C)c(-c3ccccc3)c2c1.Cl.
What is the InChIKey of 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
The InChIKey is ZJYLIOIBMSFAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4.ClH/c1-24(2)13-17(26)14-29-15-21-22(16-8-6-5-7-9-16)20-12-18(28-4)10-11-19(20)23(27)25(21)3;/h5-12,17,26H,13-15H2,1-4H3;1H.
What are the key properties of 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 68517864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).