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

C19H23N7O2 — CID 97201930

IUPAC[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)ccn1
InChIInChI=1S/C19H23N7O2/c1-24-16(12-25-9-7-20-13-25)22-23-18(24)15-4-3-8-26(11-15)19(27)14-5-6-21-17(10-14)28-2/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyPEXXZTMYZZTKLL-HNNXBMFYSA-N
MW381.44 g/mol
LogP1.48
Rot. Bonds5

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

[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone (PubChem CID 97201930) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
PubChem CID97201930
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)ccn1
InChIInChI=1S/C19H23N7O2/c1-24-16(12-25-9-7-20-13-25)22-23-18(24)15-4-3-8-26(11-15)19(27)14-5-6-21-17(10-14)28-2/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyPEXXZTMYZZTKLL-HNNXBMFYSA-N
XLogP1.48
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201929
(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97203424
(2,6-difluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97203510
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
(1-ethylpyrazol-4-yl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97210152
1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 72859369
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
(2-amino-4-pyridinyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72853064
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 97210835

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]-(2-methoxy-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone (CID 97201930) is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-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]-(2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)ccn1.
What is the InChIKey of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The InChIKey is PEXXZTMYZZTKLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-24-16(12-25-9-7-20-13-25)22-23-18(24)15-4-3-8-26(11-15)19(27)14-5-6-21-17(10-14)28-2/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3/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]-(2-methoxy-4-pyridinyl)methanone?
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 381.44 g/mol, XLogP of 1.48, 5 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]-(2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 97201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).