[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C23H34N6O3S — CID 169104492

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC1(NCC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)CS(=O)(=O)C1
InChIInChI=1S/C23H34N6O3S/c1-21(13-33(31,32)14-21)24-8-15-4-22(5-15)9-28(10-22)20(30)29-11-23(12-29)6-17(7-23)19-25-18(26-27-19)16-2-3-16/h15-17,24H,2-14H2,1H3,(H,25,26,27)
InChIKeyJYYLVLUXGWYWAK-UHFFFAOYSA-N
MW474.63 g/mol
LogP1.47
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104492) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104492
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC1(NCC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)CS(=O)(=O)C1
InChIInChI=1S/C23H34N6O3S/c1-21(13-33(31,32)14-21)24-8-15-4-22(5-15)9-28(10-22)20(30)29-11-23(12-29)6-17(7-23)19-25-18(26-27-19)16-2-3-16/h15-17,24H,2-14H2,1H3,(H,25,26,27)
InChIKeyJYYLVLUXGWYWAK-UHFFFAOYSA-N
XLogP1.47
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104492) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is CC1(NCC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)CS(=O)(=O)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is JYYLVLUXGWYWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3S/c1-21(13-33(31,32)14-21)24-8-15-4-22(5-15)9-28(10-22)20(30)29-11-23(12-29)6-17(7-23)19-25-18(26-27-19)16-2-3-16/h15-17,24H,2-14H2,1H3,(H,25,26,27).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 474.63 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).