[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C22H25N5O — CID 97269783

IUPAC[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C22H25N5O/c1-25-15-18-7-3-2-6-17(18)14-19(25)22(28)26-12-9-16(10-13-26)21-24-23-20-8-4-5-11-27(20)21/h2-8,11,16,19H,9-10,12-15H2,1H3/t19-/m0/s1
InChIKeyLKGXVLPDOPRVLD-IBGZPJMESA-N
MW375.48 g/mol
LogP2.49
Rot. Bonds2

About [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 97269783) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID97269783
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C22H25N5O/c1-25-15-18-7-3-2-6-17(18)14-19(25)22(28)26-12-9-16(10-13-26)21-24-23-20-8-4-5-11-27(20)21/h2-8,11,16,19H,9-10,12-15H2,1H3/t19-/m0/s1
InChIKeyLKGXVLPDOPRVLD-IBGZPJMESA-N
XLogP2.49
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(4R,5S)-1-methyl-5-phenyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 97265977
[(2R)-oxolan-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35896294
7a-methyl-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 51212842
[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 124752647
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
(6-methyl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35899826
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 129397169
[1-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 97192479
pyridin-3-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 43018368
6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one
CID 127254735
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 78885941
(1-phenylcyclopropyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 33447221

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 97269783) is [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is CN1Cc2ccccc2C[C@H]1C(=O)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is LKGXVLPDOPRVLD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O/c1-25-15-18-7-3-2-6-17(18)14-19(25)22(28)26-12-9-16(10-13-26)21-24-23-20-8-4-5-11-27(20)21/h2-8,11,16,19H,9-10,12-15H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 375.48 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 97269783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).