2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one

C18H21N5O2 — CID 167752272

IUPAC2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CC2(CN(C(=O)c3ccccc3-n3cncn3)C2)C1
InChIInChI=1S/C18H21N5O2/c1-13(2)16(24)21-7-18(8-21)9-22(10-18)17(25)14-5-3-4-6-15(14)23-12-19-11-20-23/h3-6,11-13H,7-10H2,1-2H3
InChIKeyOSVMIIQIGVELQE-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.21
Rot. Bonds3

About 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one

2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one (PubChem CID 167752272) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
PubChem CID167752272
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CC2(CN(C(=O)c3ccccc3-n3cncn3)C2)C1
InChIInChI=1S/C18H21N5O2/c1-13(2)16(24)21-7-18(8-21)9-22(10-18)17(25)14-5-3-4-6-15(14)23-12-19-11-20-23/h3-6,11-13H,7-10H2,1-2H3
InChIKeyOSVMIIQIGVELQE-UHFFFAOYSA-N
XLogP1.21
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one (CID 167752272) is 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one is CC(C)C(=O)N1CC2(CN(C(=O)c3ccccc3-n3cncn3)C2)C1.
What is the InChIKey of 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
The InChIKey is OSVMIIQIGVELQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13(2)16(24)21-7-18(8-21)9-22(10-18)17(25)14-5-3-4-6-15(14)23-12-19-11-20-23/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one has a molecular weight of 339.40 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one is sourced from PubChem (CID 167752272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).