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

C20H34N6 — CID 70714714

IUPAC(1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C20H34N6/c1-24-19(14-25-7-3-2-4-8-25)22-23-20(24)15-5-9-26(10-6-15)13-18-16-11-21-12-17(16)18/h15-18,21H,2-14H2,1H3/t16-,17+,18?
InChIKeyXUIJQUYFKKCBII-JWTNVVGKSA-N
MW358.53 g/mol
LogP1.45
Rot. Bonds5

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

(1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70714714) has the molecular formula C20H34N6 and a molecular weight of 358.53 g/mol. Its IUPAC name is (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID70714714
Molecular FormulaC20H34N6
Molecular Weight358.53 g/mol
Exact Mass358.28
IUPAC Name(1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C20H34N6/c1-24-19(14-25-7-3-2-4-8-25)22-23-20(24)15-5-9-26(10-6-15)13-18-16-11-21-12-17(16)18/h15-18,21H,2-14H2,1H3/t16-,17+,18?
InChIKeyXUIJQUYFKKCBII-JWTNVVGKSA-N
XLogP1.45
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (CID 70714714) is (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is Cn1c(CN2CCCCC2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1.
What is the InChIKey of (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is XUIJQUYFKKCBII-JWTNVVGKSA-N. The full InChI is InChI=1S/C20H34N6/c1-24-19(14-25-7-3-2-4-8-25)22-23-20(24)15-5-9-26(10-6-15)13-18-16-11-21-12-17(16)18/h15-18,21H,2-14H2,1H3/t16-,17+,18?.
What are the key properties of (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 358.53 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70714714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).