4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one

C18H18N4O4 — CID 90629098

IUPAC4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)cc(=O)o1
InChIInChI=1S/C18H18N4O4/c1-11-8-14(10-17(23)25-11)26-13-4-6-22(7-5-13)18(24)12-2-3-15-16(9-12)20-21-19-15/h2-3,8-10,13H,4-7H2,1H3,(H,19,20,21)
InChIKeyBSNOIRGOCWFIJE-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.90
Rot. Bonds3

About 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one

4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one (PubChem CID 90629098) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
PubChem CID90629098
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)cc(=O)o1
InChIInChI=1S/C18H18N4O4/c1-11-8-14(10-17(23)25-11)26-13-4-6-22(7-5-13)18(24)12-2-3-15-16(9-12)20-21-19-15/h2-3,8-10,13H,4-7H2,1H3,(H,19,20,21)
InChIKeyBSNOIRGOCWFIJE-UHFFFAOYSA-N
XLogP1.90
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155573
4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628996
4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628963
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628984
4-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629010
4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629179
4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628749
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
4-[1-(1H-indole-6-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155565
6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one
CID 90628971
4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628763

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one (CID 90629098) is 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)cc(=O)o1.
What is the InChIKey of 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The InChIKey is BSNOIRGOCWFIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11-8-14(10-17(23)25-11)26-13-4-6-22(7-5-13)18(24)12-2-3-15-16(9-12)20-21-19-15/h2-3,8-10,13H,4-7H2,1H3,(H,19,20,21).
What are the key properties of 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one has a molecular weight of 354.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90629098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).