2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone

C21H31N5O — CID 56754230

IUPAC2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
SMILESO=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C21H31N5O/c27-18(25-5-3-19(13-25)2-1-4-22-12-19)20-7-16-6-17(8-20)10-21(9-16,11-20)26-15-23-14-24-26/h14-17,22H,1-13H2
InChIKeyLWKGITVTYGKGBA-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.18
Rot. Bonds2

About 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone

2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone (PubChem CID 56754230) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone.

Molecular Properties

Compound Name2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
PubChem CID56754230
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
SMILESO=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C21H31N5O/c27-18(25-5-3-19(13-25)2-1-4-22-12-19)20-7-16-6-17(8-20)10-21(9-16,11-20)26-15-23-14-24-26/h14-17,22H,1-13H2
InChIKeyLWKGITVTYGKGBA-UHFFFAOYSA-N
XLogP2.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The IUPAC name of 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone (CID 56754230) is 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone.
What is the SMILES notation for 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The canonical SMILES for 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone is O=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The InChIKey is LWKGITVTYGKGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c27-18(25-5-3-19(13-25)2-1-4-22-12-19)20-7-16-6-17(8-20)10-21(9-16,11-20)26-15-23-14-24-26/h14-17,22H,1-13H2.
What are the key properties of 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone has a molecular weight of 369.51 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone is sourced from PubChem (CID 56754230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).