3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

C25H28N2O2 — CID 177030713

IUPAC3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Cc2cc(CN3CCCCC3)cc3ccncc23)c1
InChIInChI=1S/C25H28N2O2/c28-25(29)8-7-19-5-4-6-20(13-19)14-23-16-21(18-27-11-2-1-3-12-27)15-22-9-10-26-17-24(22)23/h4-6,9-10,13,15-17H,1-3,7-8,11-12,14,18H2,(H,28,29)
InChIKeyZYYKBWUXUDNDIK-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.83
Rot. Bonds7

About 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (PubChem CID 177030713) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
PubChem CID177030713
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Cc2cc(CN3CCCCC3)cc3ccncc23)c1
InChIInChI=1S/C25H28N2O2/c28-25(29)8-7-19-5-4-6-20(13-19)14-23-16-21(18-27-11-2-1-3-12-27)15-22-9-10-26-17-24(22)23/h4-6,9-10,13,15-17H,1-3,7-8,11-12,14,18H2,(H,28,29)
InChIKeyZYYKBWUXUDNDIK-UHFFFAOYSA-N
XLogP4.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate
CID 177029777
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029761
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030398
2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetic acid
CID 126604086
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440
3-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]propanoic acid
CID 115339339
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]propanoic acid
CID 170587841
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
2-[3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]phenyl]acetic acid
CID 155919687
3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
CID 103133503
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (CID 177030713) is 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(Cc2cc(CN3CCCCC3)cc3ccncc23)c1.
What is the InChIKey of 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The InChIKey is ZYYKBWUXUDNDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c28-25(29)8-7-19-5-4-6-20(13-19)14-23-16-21(18-27-11-2-1-3-12-27)15-22-9-10-26-17-24(22)23/h4-6,9-10,13,15-17H,1-3,7-8,11-12,14,18H2,(H,28,29).
What are the key properties of 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid has a molecular weight of 388.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177030713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).