3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid

C21H23N5O3 — CID 120536576

IUPAC3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CCCC(CCC(=O)O)C2)nnn1-c1cccc2cnccc12
InChIInChI=1S/C21H23N5O3/c1-14-20(21(29)25-11-3-4-15(13-25)7-8-19(27)28)23-24-26(14)18-6-2-5-16-12-22-10-9-17(16)18/h2,5-6,9-10,12,15H,3-4,7-8,11,13H2,1H3,(H,27,28)
InChIKeyMIWSSJQMDPVWEH-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.84
Rot. Bonds5

About 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid

3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 120536576) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID120536576
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CCCC(CCC(=O)O)C2)nnn1-c1cccc2cnccc12
InChIInChI=1S/C21H23N5O3/c1-14-20(21(29)25-11-3-4-15(13-25)7-8-19(27)28)23-24-26(14)18-6-2-5-16-12-22-10-9-17(16)18/h2,5-6,9-10,12,15H,3-4,7-8,11,13H2,1H3,(H,27,28)
InChIKeyMIWSSJQMDPVWEH-UHFFFAOYSA-N
XLogP2.84
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119411822
3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 129415250
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119416900
[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119633171
2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120522017
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
CID 97314089
1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 166224436
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698
1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
CID 96539581
N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
CID 111695865

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid (CID 120536576) is 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid is Cc1c(C(=O)N2CCCC(CCC(=O)O)C2)nnn1-c1cccc2cnccc12.
What is the InChIKey of 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is MIWSSJQMDPVWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-20(21(29)25-11-3-4-15(13-25)7-8-19(27)28)23-24-26(14)18-6-2-5-16-12-22-10-9-17(16)18/h2,5-6,9-10,12,15H,3-4,7-8,11,13H2,1H3,(H,27,28).
What are the key properties of 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid?
3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 393.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 120536576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).