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

C19H31N5O — CID 84584407

IUPACN-[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
SMILESO=C(NCCc1nnc2n1CCCCC2)N1CCC2(CCCC2)CC1
InChIInChI=1S/C19H31N5O/c25-18(23-14-10-19(11-15-23)8-3-4-9-19)20-12-7-17-22-21-16-6-2-1-5-13-24(16)17/h1-15H2,(H,20,25)
InChIKeyGKCPONYKGSOAEX-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.91
Rot. Bonds3

About 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

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 (PubChem CID 84584407) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID84584407
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC NameN-[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
SMILESO=C(NCCc1nnc2n1CCCCC2)N1CCC2(CCCC2)CC1
InChIInChI=1S/C19H31N5O/c25-18(23-14-10-19(11-15-23)8-3-4-9-19)20-12-7-17-22-21-16-6-2-1-5-13-24(16)17/h1-15H2,(H,20,25)
InChIKeyGKCPONYKGSOAEX-UHFFFAOYSA-N
XLogP2.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N'-cyclopentyl-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91910795
1-Cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}urea
CID 91922637
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
CID 70708628
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 70745767
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
4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide
CID 49122587
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55598056
3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide
CID 139014232
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-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
CID 71899902
3'-Isopropyl-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-a]azepine] hydrochloride
CID 124052749

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCc1nnc2n1CCCCC2)N1CCC2(CCCC2)CC1.
What is the InChIKey of 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?
The InChIKey is GKCPONYKGSOAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c25-18(23-14-10-19(11-15-23)8-3-4-9-19)20-12-7-17-22-21-16-6-2-1-5-13-24(16)17/h1-15H2,(H,20,25).
What are the key properties of 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?
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 has a molecular weight of 345.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 84584407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).