1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

C18H23N5O4 — CID 56723128

IUPAC1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1cccc(=O)n1CCC(=O)N1CCCC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C18H23N5O4/c1-13-4-2-6-17(25)23(13)9-7-16(24)21-8-3-5-14(10-21)11-22-12-15(18(26)27)19-20-22/h2,4,6,12,14H,3,5,7-11H2,1H3,(H,26,27)
InChIKeyKVCAAOJZQZZIKI-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.78
Rot. Bonds6

About 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 56723128) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID56723128
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1cccc(=O)n1CCC(=O)N1CCCC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C18H23N5O4/c1-13-4-2-6-17(25)23(13)9-7-16(24)21-8-3-5-14(10-21)11-22-12-15(18(26)27)19-20-22/h2,4,6,12,14H,3,5,7-11H2,1H3,(H,26,27)
InChIKeyKVCAAOJZQZZIKI-UHFFFAOYSA-N
XLogP0.78
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50950697
6-methyl-1-[3-oxo-3-(3-phenylmethoxypiperidin-1-yl)propyl]pyridin-2-one
CID 74232921
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95207200
[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126451013
1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95229430
1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95125167
2-methyl-4-[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136804333
1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95206656

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 56723128) is 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1cccc(=O)n1CCC(=O)N1CCCC(Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is KVCAAOJZQZZIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-13-4-2-6-17(25)23(13)9-7-16(24)21-8-3-5-14(10-21)11-22-12-15(18(26)27)19-20-22/h2,4,6,12,14H,3,5,7-11H2,1H3,(H,26,27).
What are the key properties of 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56723128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).