(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid

C20H21N5O3 — CID 122116374

IUPAC(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C20H21N5O3/c1-12-16(20(27)28)6-4-10-24(12)19(26)18-13(2)25(23-22-18)15-7-8-17-14(11-15)5-3-9-21-17/h3,5,7-9,11-12,16H,4,6,10H2,1-2H3,(H,27,28)/t12-,16-/m1/s1
InChIKeyRHKOMUCWMRNZGO-MLGOLLRUSA-N
MW379.42 g/mol
LogP2.45
Rot. Bonds3

About (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122116374) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID122116374
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C20H21N5O3/c1-12-16(20(27)28)6-4-10-24(12)19(26)18-13(2)25(23-22-18)15-7-8-17-14(11-15)5-3-9-21-17/h3,5,7-9,11-12,16H,4,6,10H2,1-2H3,(H,27,28)/t12-,16-/m1/s1
InChIKeyRHKOMUCWMRNZGO-MLGOLLRUSA-N
XLogP2.45
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514143
(4-aminopiperidin-1-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone;dihydrochloride
CID 119373681
1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-4-carboxamide
CID 119126304
[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 95378428
N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
CID 119619674
(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
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 146088736
(2R,3R)-1-(3-hydroxypyridine-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116626
N,5-dimethyl-N-piperidin-4-yl-1-quinolin-6-yltriazole-4-carboxamide
CID 119441874
N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
CID 119601545
N-(2-amino-1-cyclopropylethyl)-5-methyl-1-quinolin-6-yltriazole-4-carboxamide;dihydrochloride
CID 119613817

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid (CID 122116374) is (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid is Cc1c(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)nnn1-c1ccc2ncccc2c1.
What is the InChIKey of (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is RHKOMUCWMRNZGO-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-16(20(27)28)6-4-10-24(12)19(26)18-13(2)25(23-22-18)15-7-8-17-14(11-15)5-3-9-21-17/h3,5,7-9,11-12,16H,4,6,10H2,1-2H3,(H,27,28)/t12-,16-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122116374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).