2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride

C17H29Cl2N5O — CID 119883763

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C17H27N5O.2ClH/c23-17(8-14-6-15-3-4-16(7-14)20-15)21-5-1-2-13(9-21)10-22-12-18-11-19-22;;/h11-16,20H,1-10H2;2*1H
InChIKeyHCFFACUSNAZGRG-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.28
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119883763) has the molecular formula C17H29Cl2N5O and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119883763
Molecular FormulaC17H29Cl2N5O
Molecular Weight390.36 g/mol
Exact Mass389.17
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C17H27N5O.2ClH/c23-17(8-14-6-15-3-4-16(7-14)20-15)21-5-1-2-13(9-21)10-22-12-18-11-19-22;;/h11-16,20H,1-10H2;2*1H
InChIKeyHCFFACUSNAZGRG-UHFFFAOYSA-N
XLogP2.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrrolidin-2-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 119883778
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 119867587
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(2-methylpropyl)piperidin-1-yl]ethanone;hydrochloride
CID 119807830
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 79607325
3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 119883770
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 124699435
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 119786515
(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 124604413
2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 122148329
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119634941
3-methyl-5-[3-(1,2,4-triazol-1-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
CID 136522063
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 120800388

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride (CID 119883763) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCCC(Cn2cncn2)C1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is HCFFACUSNAZGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.2ClH/c23-17(8-14-6-15-3-4-16(7-14)20-15)21-5-1-2-13(9-21)10-22-12-18-11-19-22;;/h11-16,20H,1-10H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 390.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119883763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).