2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

C18H32N6O — CID 70713948

IUPAC2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(CC3[C@H]4CNC[C@@H]34)CC2)n1C
InChIInChI=1S/C18H32N6O/c1-22(7-8-25)12-17-20-21-18(23(17)2)13-3-5-24(6-4-13)11-16-14-9-19-10-15(14)16/h13-16,19,25H,3-12H2,1-2H3/t14-,15+,16?
InChIKeyARRLLANDXQZNDO-XYPWUTKMSA-N
MW348.50 g/mol
LogP-0.12
Rot. Bonds7

About 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (PubChem CID 70713948) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
PubChem CID70713948
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(CC3[C@H]4CNC[C@@H]34)CC2)n1C
InChIInChI=1S/C18H32N6O/c1-22(7-8-25)12-17-20-21-18(23(17)2)13-3-5-24(6-4-13)11-16-14-9-19-10-15(14)16/h13-16,19,25H,3-12H2,1-2H3/t14-,15+,16?
InChIKeyARRLLANDXQZNDO-XYPWUTKMSA-N
XLogP-0.12
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol with MolForge

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Related Compounds

1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 56781806
2-[({5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70710980
2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol
CID 72857858
[5-({1-[(1-isopropylpiperidin-4-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
CID 50973263
1-[4-[[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53609343
(4-Methyl-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl)methanol
CID 56737756
2-[({5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70705802
4-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70706157
4-[4-cyclopropyl-5-(1-pyrrolidinylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine dihydrochloride
CID 70714688
(1R*,5S*,6r)-6-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
CID 70714714
(1,1-dimethyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine
CID 70718347
1-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
CID 70727886

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (CID 70713948) is 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is CN(CCO)Cc1nnc(C2CCN(CC3[C@H]4CNC[C@@H]34)CC2)n1C.
What is the InChIKey of 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The InChIKey is ARRLLANDXQZNDO-XYPWUTKMSA-N. The full InChI is InChI=1S/C18H32N6O/c1-22(7-8-25)12-17-20-21-18(23(17)2)13-3-5-24(6-4-13)11-16-14-9-19-10-15(14)16/h13-16,19,25H,3-12H2,1-2H3/t14-,15+,16?.
What are the key properties of 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol has a molecular weight of 348.50 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70713948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).