methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate

C23H26N2O2 — CID 177029762

IUPACmethyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2nccc3c(CN(C)C)cccc23)c1
InChIInChI=1S/C23H26N2O2/c1-25(2)16-19-8-5-9-21-20(19)12-13-24-22(21)15-18-7-4-6-17(14-18)10-11-23(26)27-3/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyKWHBVVMUEIGPRP-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate

methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate (PubChem CID 177029762) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
PubChem CID177029762
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Namemethyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2nccc3c(CN(C)C)cccc23)c1
InChIInChI=1S/C23H26N2O2/c1-25(2)16-19-8-5-9-21-20(19)12-13-24-22(21)15-18-7-4-6-17(14-18)10-11-23(26)27-3/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyKWHBVVMUEIGPRP-UHFFFAOYSA-N
XLogP3.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate (CID 177029762) is methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate is COC(=O)CCc1cccc(Cc2nccc3c(CN(C)C)cccc23)c1.
What is the InChIKey of methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
The InChIKey is KWHBVVMUEIGPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-25(2)16-19-8-5-9-21-20(19)12-13-24-22(21)15-18-7-4-6-17(14-18)10-11-23(26)27-3/h4-9,12-14H,10-11,15-16H2,1-3H3.
What are the key properties of methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate has a molecular weight of 362.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 177029762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).