N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide

C18H29N5O — CID 71926052

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC2(CCCCC2)C1
InChIInChI=1S/C18H29N5O/c24-17(22-12-10-18(14-22)8-4-2-5-9-18)19-13-16-21-20-15-7-3-1-6-11-23(15)16/h1-14H2,(H,19,24)
InChIKeyROONGFFDCADOCU-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.87
Rot. Bonds2

About N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide (PubChem CID 71926052) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide
PubChem CID71926052
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC2(CCCCC2)C1
InChIInChI=1S/C18H29N5O/c24-17(22-12-10-18(14-22)8-4-2-5-9-18)19-13-16-21-20-15-7-3-1-6-11-23(15)16/h1-14H2,(H,19,24)
InChIKeyROONGFFDCADOCU-UHFFFAOYSA-N
XLogP2.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide with MolForge

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-azaspiro[5.5]undecane-3-carboxamide
CID 53580202
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-8-azaspiro[4.5]decane-8-carboxamide
CID 84584407
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-azaspiro[5.6]dodecane-2-carboxamide
CID 164630318
N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
CID 42167106
N-cyclohexyl-3-methylspiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
CID 132335896
N-cyclopentyl-3-ethylspiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
CID 132336067
2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 48955988
2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 49121505
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 53519771
1-methyl-1-(2-methylcyclohexyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 53526647
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60463340
1-[(1-propylpyrrolidin-3-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60569761

Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide (CID 71926052) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide is O=C(NCc1nnc2n1CCCCC2)N1CCC2(CCCCC2)C1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide?
The InChIKey is ROONGFFDCADOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c24-17(22-12-10-18(14-22)8-4-2-5-9-18)19-13-16-21-20-15-7-3-1-6-11-23(15)16/h1-14H2,(H,19,24).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 71926052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).