3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid

C22H20N2O3 — CID 97191115

IUPAC3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)c3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H20N2O3/c25-21(20-8-2-6-17-13-23-10-9-19(17)20)24-11-3-7-18(14-24)15-4-1-5-16(12-15)22(26)27/h1-2,4-6,8-10,12-13,18H,3,7,11,14H2,(H,26,27)/t18-/m0/s1
InChIKeyMRKIVCLPDYLOHQ-SFHVURJKSA-N
MW360.41 g/mol
LogP3.95
Rot. Bonds3

About 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid

3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97191115) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97191115
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)c3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H20N2O3/c25-21(20-8-2-6-17-13-23-10-9-19(17)20)24-11-3-7-18(14-24)15-4-1-5-16(12-15)22(26)27/h1-2,4-6,8-10,12-13,18H,3,7,11,14H2,(H,26,27)/t18-/m0/s1
InChIKeyMRKIVCLPDYLOHQ-SFHVURJKSA-N
XLogP3.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189
3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 134081008
3-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72844387
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
1-(isoquinoline-5-carbonyl)-N,N-dimethylpiperidine-3-sulfonamide
CID 146086773
3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72896375
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97187499

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid (CID 97191115) is 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@H]2CCCN(C(=O)c3cccc4cnccc34)C2)c1.
What is the InChIKey of 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is MRKIVCLPDYLOHQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-21(20-8-2-6-17-13-23-10-9-19(17)20)24-11-3-7-18(14-24)15-4-1-5-16(12-15)22(26)27/h1-2,4-6,8-10,12-13,18H,3,7,11,14H2,(H,26,27)/t18-/m0/s1.
What are the key properties of 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid?
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97191115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).