(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid

C19H19N5O3 — CID 120514143

IUPAC(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C19H19N5O3/c1-12-17(18(25)23-9-3-5-14(11-23)19(26)27)21-22-24(12)15-6-7-16-13(10-15)4-2-8-20-16/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyPMJBLVGBUGDUKW-AWEZNQCLSA-N
MW365.39 g/mol
LogP2.06
Rot. Bonds3

About (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 120514143) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID120514143
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C19H19N5O3/c1-12-17(18(25)23-9-3-5-14(11-23)19(26)27)21-22-24(12)15-6-7-16-13(10-15)4-2-8-20-16/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyPMJBLVGBUGDUKW-AWEZNQCLSA-N
XLogP2.06
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 95378428
1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-4-carboxamide
CID 119126304
(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116374
(4-aminopiperidin-1-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone;dihydrochloride
CID 119373681
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 146088736
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 146093015
[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 126812212
N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
CID 119619674
1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
CID 75469060
(3R)-1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697850
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148720

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid (CID 120514143) is (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid is Cc1c(C(=O)N2CCC[C@H](C(=O)O)C2)nnn1-c1ccc2ncccc2c1.
What is the InChIKey of (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is PMJBLVGBUGDUKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12-17(18(25)23-9-3-5-14(11-23)19(26)27)21-22-24(12)15-6-7-16-13(10-15)4-2-8-20-16/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,26,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 120514143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).