[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone

C20H25N7O2 — CID 97210835

IUPAC[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
SMILESCOCc1cccc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)n1
InChIInChI=1S/C20H25N7O2/c1-25-18(12-26-10-8-21-14-26)23-24-19(25)15-5-4-9-27(11-15)20(28)17-7-3-6-16(22-17)13-29-2/h3,6-8,10,14-15H,4-5,9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLWAKCMBQTSWQOL-HNNXBMFYSA-N
MW395.47 g/mol
LogP1.62
Rot. Bonds6

About [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone

[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone (PubChem CID 97210835) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
PubChem CID97210835
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
SMILESCOCc1cccc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)n1
InChIInChI=1S/C20H25N7O2/c1-25-18(12-26-10-8-21-14-26)23-24-19(25)15-5-4-9-27(11-15)20(28)17-7-3-6-16(22-17)13-29-2/h3,6-8,10,14-15H,4-5,9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLWAKCMBQTSWQOL-HNNXBMFYSA-N
XLogP1.62
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
(2,6-difluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97203510
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97203424
benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72876441
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201929
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201930
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 97197120
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191440
2-ethoxy-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72902158

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone (CID 97210835) is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone is COCc1cccc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)n1.
What is the InChIKey of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The InChIKey is LWAKCMBQTSWQOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-25-18(12-26-10-8-21-14-26)23-24-19(25)15-5-4-9-27(11-15)20(28)17-7-3-6-16(22-17)13-29-2/h3,6-8,10,14-15H,4-5,9,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone has a molecular weight of 395.47 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 97210835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).