[(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone

C18H22N4O3 — CID 110128554

IUPAC[(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@H](Oc3cccnc3C)[C@@H](O)CC2)cn1
InChIInChI=1S/C18H22N4O3/c1-12-10-21-14(11-20-12)18(24)22-8-5-15(23)17(6-9-22)25-16-4-3-7-19-13(16)2/h3-4,7,10-11,15,17,23H,5-6,8-9H2,1-2H3/t15-,17-/m0/s1
InChIKeyGQWBDUVAZYLVHU-RDJZCZTQSA-N
MW342.40 g/mol
LogP1.53
Rot. Bonds3

About [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone

[(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 110128554) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID110128554
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@H](Oc3cccnc3C)[C@@H](O)CC2)cn1
InChIInChI=1S/C18H22N4O3/c1-12-10-21-14(11-20-12)18(24)22-8-5-15(23)17(6-9-22)25-16-4-3-7-19-13(16)2/h3-4,7,10-11,15,17,23H,5-6,8-9H2,1-2H3/t15-,17-/m0/s1
InChIKeyGQWBDUVAZYLVHU-RDJZCZTQSA-N
XLogP1.53
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone with MolForge

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Related Compounds

(5-methylpyrazin-2-yl)-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]methanone
CID 100623677
(5-methylpyrazin-2-yl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 91627264
(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol
CID 110128526
(5-methylpyrazin-2-yl)-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162110
[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 38175380
(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128640
4-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]oxybenzaldehyde
CID 71514720
(5-methylpyrazin-2-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 86284339
cyclopentyl-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 38390846
[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 100633213
[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 56720560
[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 94150695

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 110128554) is [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CC[C@H](Oc3cccnc3C)[C@@H](O)CC2)cn1.
What is the InChIKey of [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is GQWBDUVAZYLVHU-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-10-21-14(11-20-12)18(24)22-8-5-15(23)17(6-9-22)25-16-4-3-7-19-13(16)2/h3-4,7,10-11,15,17,23H,5-6,8-9H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 110128554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).