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

C21H32ClN5O — CID 154890843

IUPAC2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride
SMILESCl.O=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C21H31N5O.ClH/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;1H
InChIKeyNIPRSEIQHJDSLC-UHFFFAOYSA-N
MW405.97 g/mol
LogP2.60
Rot. Bonds2

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

2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride (PubChem CID 154890843) has the molecular formula C21H32ClN5O and a molecular weight of 405.97 g/mol. Its IUPAC name is 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride.

Molecular Properties

Compound Name2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride
PubChem CID154890843
Molecular FormulaC21H32ClN5O
Molecular Weight405.97 g/mol
Exact Mass405.23
IUPAC Name2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride
SMILESCl.O=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C21H31N5O.ClH/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;1H
InChIKeyNIPRSEIQHJDSLC-UHFFFAOYSA-N
XLogP2.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
CID 56754230
1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
CID 162132234
(5S)-2,9-diazaspiro[4.5]decane-2-carboxylic acid
CID 99185249
(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 40554294
cyclobutyl(2,9-diazaspiro[4.5]decan-2-yl)methanone
CID 134068804
N-(2,3-dihydro-1H-inden-5-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4140666
(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 156599934
[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)pyrazin-2-yl]-piperidin-1-ylmethanone;hydrochloride
CID 154888814
6-azaspiro[3.4]octan-6-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120933196
3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide
CID 74246549
(5S,7S)-N-benzyl-N-phenyl-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98370900
adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine
CID 159623674

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;hydrochloride?
The IUPAC name of 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride (CID 154890843) is 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride.
What is the SMILES notation for 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride?
The canonical SMILES for 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride is Cl.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;hydrochloride?
The InChIKey is NIPRSEIQHJDSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.ClH/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;1H.
What are the key properties of 2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride?
2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 2.60, 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;hydrochloride is sourced from PubChem (CID 154890843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).