[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone

C21H25N5O2 — CID 95378428

IUPAC[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
SMILESCCOC[C@H]1CCCN(C(=O)c2nnn(-c3ccc4ncccc4c3)c2C)C1
InChIInChI=1S/C21H25N5O2/c1-3-28-14-16-6-5-11-25(13-16)21(27)20-15(2)26(24-23-20)18-8-9-19-17(12-18)7-4-10-22-19/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyPOUXCVQXROJTAE-INIZCTEOSA-N
MW379.46 g/mol
LogP3.01
Rot. Bonds5

About [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone

[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone (PubChem CID 95378428) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
PubChem CID95378428
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
SMILESCCOC[C@H]1CCCN(C(=O)c2nnn(-c3ccc4ncccc4c3)c2C)C1
InChIInChI=1S/C21H25N5O2/c1-3-28-14-16-6-5-11-25(13-16)21(27)20-15(2)26(24-23-20)18-8-9-19-17(12-18)7-4-10-22-19/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyPOUXCVQXROJTAE-INIZCTEOSA-N
XLogP3.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116374
(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
5-methyl-N-(2-piperidin-3-ylethyl)-1-quinolin-6-yltriazole-4-carboxamide
CID 119555935
N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
CID 119601545
(5-methyl-1,3-oxazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124967795
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 [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone (CID 95378428) is [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone is CCOC[C@H]1CCCN(C(=O)c2nnn(-c3ccc4ncccc4c3)c2C)C1.
What is the InChIKey of [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The InChIKey is POUXCVQXROJTAE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-28-14-16-6-5-11-25(13-16)21(27)20-15(2)26(24-23-20)18-8-9-19-17(12-18)7-4-10-22-19/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone is sourced from PubChem (CID 95378428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).