3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid

C18H20N2O3 — CID 125118170

IUPAC3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCCN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C18H20N2O3/c21-16(22)9-8-14-6-3-4-12-20(14)18(23)17-15-7-2-1-5-13(15)10-11-19-17/h1-2,5,7,10-11,14H,3-4,6,8-9,12H2,(H,21,22)/t14-/m1/s1
InChIKeyMDRJJLFZTHLCHQ-CQSZACIVSA-N
MW312.37 g/mol
LogP3.09
Rot. Bonds4

About 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid

3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 125118170) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID125118170
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCCN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C18H20N2O3/c21-16(22)9-8-14-6-3-4-12-20(14)18(23)17-15-7-2-1-5-13(15)10-11-19-17/h1-2,5,7,10-11,14H,3-4,6,8-9,12H2,(H,21,22)/t14-/m1/s1
InChIKeyMDRJJLFZTHLCHQ-CQSZACIVSA-N
XLogP3.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
CID 116639380
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
3-[1-(3-bromopyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 107517068
3-[1-(6-fluoroquinoline-8-carbonyl)piperidin-2-yl]propanoic acid
CID 120536757
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 95350753
3-[(2R)-1-[2-(methylamino)pyridine-3-carbonyl]piperidin-2-yl]propanoic acid
CID 126445582
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
CID 71085951
3-[(2R)-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 124701420
3-[(2R)-1-(4-pyrazol-1-ylbenzoyl)piperidin-2-yl]propanoic acid
CID 124701383
3-[(2R)-1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]propanoic acid
CID 126450775
3-[1-(5-fluoropyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 104638221

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid (CID 125118170) is 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid is O=C(O)CC[C@H]1CCCCN1C(=O)c1nccc2ccccc12.
What is the InChIKey of 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is MDRJJLFZTHLCHQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-16(22)9-8-14-6-3-4-12-20(14)18(23)17-15-7-2-1-5-13(15)10-11-19-17/h1-2,5,7,10-11,14H,3-4,6,8-9,12H2,(H,21,22)/t14-/m1/s1.
What are the key properties of 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid?
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 125118170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).