(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

C21H27N3O6 — CID 90537453

IUPAC(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CC4(COC(C)(C)OC4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O6/c1-20(2)29-11-21(12-30-20)9-24(10-21)19(25)15-8-14(22-23-15)13-6-16(26-3)18(28-5)17(7-13)27-4/h6-8H,9-12H2,1-5H3,(H,22,23)
InChIKeyYCAVRIRTGBVKGZ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.33
Rot. Bonds5

About (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 90537453) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID90537453
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CC4(COC(C)(C)OC4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O6/c1-20(2)29-11-21(12-30-20)9-24(10-21)19(25)15-8-14(22-23-15)13-6-16(26-3)18(28-5)17(7-13)27-4/h6-8H,9-12H2,1-5H3,(H,22,23)
InChIKeyYCAVRIRTGBVKGZ-UHFFFAOYSA-N
XLogP2.33
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

[3-(triazol-2-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121019080
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90587277
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
CID 86265508
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121153561
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 120819018
[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122251472
2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252453
(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90628352
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636629
(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122259902
3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442030

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 90537453) is (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cc(-c2cc(C(=O)N3CC4(COC(C)(C)OC4)C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is YCAVRIRTGBVKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-20(2)29-11-21(12-30-20)9-24(10-21)19(25)15-8-14(22-23-15)13-6-16(26-3)18(28-5)17(7-13)27-4/h6-8H,9-12H2,1-5H3,(H,22,23).
What are the key properties of (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 417.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 90537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).