(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone

C20H25N3O3 — CID 128861623

IUPAC(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CC(C)(C)OC3(CCOC3)C2)ccc1-n1cccn1
InChIInChI=1S/C20H25N3O3/c1-15-11-16(5-6-17(15)23-9-4-8-21-23)18(24)22-12-19(2,3)26-20(13-22)7-10-25-14-20/h4-6,8-9,11H,7,10,12-14H2,1-3H3
InChIKeyHLTSVEGPQPFNCN-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.59
Rot. Bonds2

About (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone

(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone (PubChem CID 128861623) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone
PubChem CID128861623
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CC(C)(C)OC3(CCOC3)C2)ccc1-n1cccn1
InChIInChI=1S/C20H25N3O3/c1-15-11-16(5-6-17(15)23-9-4-8-21-23)18(24)22-12-19(2,3)26-20(13-22)7-10-25-14-20/h4-6,8-9,11H,7,10,12-14H2,1-3H3
InChIKeyHLTSVEGPQPFNCN-UHFFFAOYSA-N
XLogP2.59
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-(3-methyl-4-pyrazol-1-ylphenyl)methanone
CID 129347528
(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 139004659
3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122108072
4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid
CID 122109146
5-(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl)-N-methylpyridine-2-carboxamide
CID 139007743
[(6R)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129348560
3-(methoxymethyl)-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122109059
[(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 129349515
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122106979
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-2-carboxylic acid
CID 122107177
6-methyl-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122112680
[2-(1-fluorocyclopropanecarbonyl)-6,6-dimethyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-(3-fluorophenyl)methanone
CID 167802269

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone?
The IUPAC name of (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone (CID 128861623) is (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone is Cc1cc(C(=O)N2CC(C)(C)OC3(CCOC3)C2)ccc1-n1cccn1.
What is the InChIKey of (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone?
The InChIKey is HLTSVEGPQPFNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-11-16(5-6-17(15)23-9-4-8-21-23)18(24)22-12-19(2,3)26-20(13-22)7-10-25-14-20/h4-6,8-9,11H,7,10,12-14H2,1-3H3.
What are the key properties of (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone?
(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 128861623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).