3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid

C25H24N2O2 — CID 170587841

IUPAC3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)Cc1cc(-c2cccc3c(CCC(=O)O)cccc23)c2cnccc2c1
InChIInChI=1S/C25H24N2O2/c1-27(2)16-17-13-19-11-12-26-15-24(19)23(14-17)22-8-4-6-20-18(9-10-25(28)29)5-3-7-21(20)22/h3-8,11-15H,9-10,16H2,1-2H3,(H,28,29)
InChIKeyFYLCFPGABWDRRR-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.13
Rot. Bonds6

About 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid

3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587841) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587841
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)Cc1cc(-c2cccc3c(CCC(=O)O)cccc23)c2cnccc2c1
InChIInChI=1S/C25H24N2O2/c1-27(2)16-17-13-19-11-12-26-15-24(19)23(14-17)22-8-4-6-20-18(9-10-25(28)29)5-3-7-21(20)22/h3-8,11-15H,9-10,16H2,1-2H3,(H,28,29)
InChIKeyFYLCFPGABWDRRR-UHFFFAOYSA-N
XLogP5.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid (CID 170587841) is 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid is CN(C)Cc1cc(-c2cccc3c(CCC(=O)O)cccc23)c2cnccc2c1.
What is the InChIKey of 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is FYLCFPGABWDRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-27(2)16-17-13-19-11-12-26-15-24(19)23(14-17)22-8-4-6-20-18(9-10-25(28)29)5-3-7-21(20)22/h3-8,11-15H,9-10,16H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid?
3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 384.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).