[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate

C19H27N5O4S — CID 170565644

IUPAC[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2
InChIInChI=1S/C19H27N5O4S/c1-29(26,27)28-15-6-19(7-15)10-23(11-19)17(25)22-8-18(9-22)4-14(5-18)24-12-20-16(21-24)13-2-3-13/h12-15H,2-11H2,1H3
InChIKeyNVTSNDOEOBRXMV-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.35
Rot. Bonds4

About [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate

[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate (PubChem CID 170565644) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate
PubChem CID170565644
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2
InChIInChI=1S/C19H27N5O4S/c1-29(26,27)28-15-6-19(7-15)10-23(11-19)17(25)22-8-18(9-22)4-14(5-18)24-12-20-16(21-24)13-2-3-13/h12-15H,2-11H2,1H3
InChIKeyNVTSNDOEOBRXMV-UHFFFAOYSA-N
XLogP1.35
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565643
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-(trifluoromethylsulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 170565790
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,2,2-trifluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565849
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-(2,2-dimethylpropylsulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 170565616
N-[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-2,2-dimethylpropane-1-sulfonamide
CID 170565720
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-(1-methylcyclopropyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 170565732
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methanone
CID 170565773
6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-N,N-dimethyl-2,6-diazaspiro[3.3]heptane-2-sulfonamide
CID 170565799
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2-propylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methanone
CID 170565828
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-(1,1-dioxothietan-3-yl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 170565832
[2-(Cyclopropylmethylsulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565876

Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate?
The IUPAC name of [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate (CID 170565644) is [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate.
What is the SMILES notation for [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate?
The canonical SMILES for [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate is CS(=O)(=O)OC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2.
What is the InChIKey of [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate?
The InChIKey is NVTSNDOEOBRXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-29(26,27)28-15-6-19(7-15)10-23(11-19)17(25)22-8-18(9-22)4-14(5-18)24-12-20-16(21-24)13-2-3-13/h12-15H,2-11H2,1H3.
What are the key properties of [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate?
[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate has a molecular weight of 421.52 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl] methanesulfonate is sourced from PubChem (CID 170565644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).