3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid

C23H26N2O3 — CID 97200984

IUPAC3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)CN3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C23H26N2O3/c26-22(16-24-12-10-17-5-1-2-6-20(17)14-24)25-11-4-9-21(15-25)18-7-3-8-19(13-18)23(27)28/h1-3,5-8,13,21H,4,9-12,14-16H2,(H,27,28)/t21-/m0/s1
InChIKeyIRDYJUBZGUCWTF-NRFANRHFSA-N
MW378.47 g/mol
LogP3.15
Rot. Bonds4

About 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 97200984) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID97200984
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)CN3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C23H26N2O3/c26-22(16-24-12-10-17-5-1-2-6-20(17)14-24)25-11-4-9-21(15-25)18-7-3-8-19(13-18)23(27)28/h1-3,5-8,13,21H,4,9-12,14-16H2,(H,27,28)/t21-/m0/s1
InChIKeyIRDYJUBZGUCWTF-NRFANRHFSA-N
XLogP3.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72840586
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 70735417
2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448018
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide
CID 140768722
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid (CID 97200984) is 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@H]2CCCN(C(=O)CN3CCc4ccccc4C3)C2)c1.
What is the InChIKey of 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is IRDYJUBZGUCWTF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22(16-24-12-10-17-5-1-2-6-20(17)14-24)25-11-4-9-21(15-25)18-7-3-8-19(13-18)23(27)28/h1-3,5-8,13,21H,4,9-12,14-16H2,(H,27,28)/t21-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97200984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).