2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid

C30H27N9O4 — CID 160912686

IUPAC2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.O=C(O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6O2.C9H7N3O2/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12/h2-5,8-12,15,17H,6-7,14H2,1H3;1-6H,(H,13,14)/t15-,17-;/m1./s1
InChIKeySQZNEFJYBACKJS-SSPJITILSA-N
MW577.61 g/mol
LogP3.57
Rot. Bonds6

About 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid

2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid (PubChem CID 160912686) has the molecular formula C30H27N9O4 and a molecular weight of 577.61 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid
PubChem CID160912686
Molecular FormulaC30H27N9O4
Molecular Weight577.61 g/mol
Exact Mass577.22
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.O=C(O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6O2.C9H7N3O2/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12/h2-5,8-12,15,17H,6-7,14H2,1H3;1-6H,(H,13,14)/t15-,17-;/m1./s1
InChIKeySQZNEFJYBACKJS-SSPJITILSA-N
XLogP3.57
TPSA164.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 45259003
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
methyl 4-cyano-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 73673014
US9546152, example 1
CID 74222158
[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291877
[(2R,5R)-5-[(4-ethyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736952
[(2R,5R)-5-[(4-ethynyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736953
[(2R,5R)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204871
[(2R,5R)-5-methyl-2-[(3-methyl-2-pyridinyl)oxymethyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46205522
(5-Isoquinolin-8-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211878

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid (CID 160912686) is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.O=C(O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid?
The InChIKey is SQZNEFJYBACKJS-SSPJITILSA-N. The full InChI is InChI=1S/C21H20N6O2.C9H7N3O2/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12/h2-5,8-12,15,17H,6-7,14H2,1H3;1-6H,(H,13,14)/t15-,17-;/m1./s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid?
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid has a molecular weight of 577.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 160912686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).