3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane

C18H28N4O3S — CID 176884219

IUPAC3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1cc(S(=O)(=O)N2CCC3(CC2)CC(C2OCC24CNC4)C3)n(C)n1
InChIInChI=1S/C18H28N4O3S/c1-13-7-15(21(2)20-13)26(23,24)22-5-3-17(4-6-22)8-14(9-17)16-18(12-25-16)10-19-11-18/h7,14,16,19H,3-6,8-12H2,1-2H3
InChIKeyGTLMJZJNBITUBP-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.90
Rot. Bonds3

About 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane

3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 176884219) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID176884219
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1cc(S(=O)(=O)N2CCC3(CC2)CC(C2OCC24CNC4)C3)n(C)n1
InChIInChI=1S/C18H28N4O3S/c1-13-7-15(21(2)20-13)26(23,24)22-5-3-17(4-6-22)8-14(9-17)16-18(12-25-16)10-19-11-18/h7,14,16,19H,3-6,8-12H2,1-2H3
InChIKeyGTLMJZJNBITUBP-UHFFFAOYSA-N
XLogP0.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6S)-2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 170738148
6-[7-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144006
[8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate
CID 169144016
2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid
CID 166290619
7-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
CID 169143924
6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154564077
[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 169161144
5-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169411774
2,5-dimethylpyrazole-3-sulfonyl fluoride
CID 165460536
2,5-dimethylpyrazole-3-sulfonyl chloride
CID 50896576
6-(3,5-dimethylthiophen-2-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 154742968
(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155503820

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 176884219) is 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane is Cc1cc(S(=O)(=O)N2CCC3(CC2)CC(C2OCC24CNC4)C3)n(C)n1.
What is the InChIKey of 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is GTLMJZJNBITUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-13-7-15(21(2)20-13)26(23,24)22-5-3-17(4-6-22)8-14(9-17)16-18(12-25-16)10-19-11-18/h7,14,16,19H,3-6,8-12H2,1-2H3.
What are the key properties of 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 380.51 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,5-dimethylpyrazol-3-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 176884219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).