(1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C22H32N4O2S — CID 168906883

IUPAC(1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC1C[C@@H]2C[C@@H]2C1.CCn1ccc(-c2cccnc2)n1.O=S1(=O)CC2(CCNC2)C1
InChIInChI=1S/C10H11N3.C6H11NO2S.C6H10/c1-2-13-7-5-10(12-13)9-4-3-6-11-8-9;8-10(9)4-6(5-10)1-2-7-3-6;1-2-5-4-6(5)3-1/h3-8H,2H2,1H3;7H,1-5H2;5-6H,1-4H2/t;;5-,6+
InChIKeyANPOIFATLLGCBJ-IALNUTJISA-N
MW416.59 g/mol
LogP3.17
Rot. Bonds2

About (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

(1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906883) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name(1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906883
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name(1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC1C[C@@H]2C[C@@H]2C1.CCn1ccc(-c2cccnc2)n1.O=S1(=O)CC2(CCNC2)C1
InChIInChI=1S/C10H11N3.C6H11NO2S.C6H10/c1-2-13-7-5-10(12-13)9-4-3-6-11-8-9;8-10(9)4-6(5-10)1-2-7-3-6;1-2-5-4-6(5)3-1/h3-8H,2H2,1H3;7H,1-5H2;5-6H,1-4H2/t;;5-,6+
InChIKeyANPOIFATLLGCBJ-IALNUTJISA-N
XLogP3.17
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

3-(1-benzylpyrazol-3-yl)pyridine
CID 99964671
3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyridine
CID 99964672
2-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908028
2-pyridin-3-yl-2,7-diazaspiro[4.4]nonane
CID 10262309
5-[2-(2,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-methyl-2-pyridin-3-yl-1H-pyrimidin-6-one;dihydrochloride
CID 137091921
2-[2-(3-pyridin-3-ylpyrazol-1-yl)ethyl]isoindole-1,3-dione
CID 155798792
2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907820
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide
CID 72897581
3-(1-fluoropyrazol-3-yl)pyridine
CID 174166820
3-(1-sulfanylpyrazol-3-yl)pyridine
CID 67474504
5-(3-ethylpyrrolidin-3-yl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 63144302
(3R)-N-ethyl-1,1-dioxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiolan-3-amine
CID 124752820

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906883) is (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is C1C[C@@H]2C[C@@H]2C1.CCn1ccc(-c2cccnc2)n1.O=S1(=O)CC2(CCNC2)C1.
What is the InChIKey of (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is ANPOIFATLLGCBJ-IALNUTJISA-N. The full InChI is InChI=1S/C10H11N3.C6H11NO2S.C6H10/c1-2-13-7-5-10(12-13)9-4-3-6-11-8-9;8-10(9)4-6(5-10)1-2-7-3-6;1-2-5-4-6(5)3-1/h3-8H,2H2,1H3;7H,1-5H2;5-6H,1-4H2/t;;5-,6+.
What are the key properties of (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
(1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 416.59 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).