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

C19H31Cl2N7 — CID 154898816

IUPAC(1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1.Cl.Cl
InChIInChI=1S/C19H29N7.2ClH/c1-2-26-18(12-25-8-5-20-13-25)22-23-19(26)14-3-6-24(7-4-14)11-17-15-9-21-10-16(15)17;;/h5,8,13-17,21H,2-4,6-7,9-12H2,1H3;2*1H/t15-,16+,17?;;
InChIKeyHBFDYQZKMYHLAM-YFSQYZQRSA-N
MW428.41 g/mol
LogP2.03
Rot. Bonds6

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

(1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride (PubChem CID 154898816) has the molecular formula C19H31Cl2N7 and a molecular weight of 428.41 g/mol. Its IUPAC name is (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride.

Molecular Properties

Compound Name(1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
PubChem CID154898816
Molecular FormulaC19H31Cl2N7
Molecular Weight428.41 g/mol
Exact Mass427.20
IUPAC Name(1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1.Cl.Cl
InChIInChI=1S/C19H29N7.2ClH/c1-2-26-18(12-25-8-5-20-13-25)22-23-19(26)14-3-6-24(7-4-14)11-17-15-9-21-10-16(15)17;;/h5,8,13-17,21H,2-4,6-7,9-12H2,1H3;2*1H/t15-,16+,17?;;
InChIKeyHBFDYQZKMYHLAM-YFSQYZQRSA-N
XLogP2.03
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72861259
1-benzyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72868368
4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72869139
[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 72925752
4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-5,6-dimethylpyrimidine
CID 72848536
4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
CID 72879860
(3-amino-1H-pyrazol-5-yl)-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72904810
[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 72915165
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
CID 72912276
3-[[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72873695
4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine
CID 72855544
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine
CID 72890876

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The IUPAC name of (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride (CID 154898816) is (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride.
What is the SMILES notation for (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The canonical SMILES for (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride is CCn1c(Cn2ccnc2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1.Cl.Cl.
What is the InChIKey of (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The InChIKey is HBFDYQZKMYHLAM-YFSQYZQRSA-N. The full InChI is InChI=1S/C19H29N7.2ClH/c1-2-26-18(12-25-8-5-20-13-25)22-23-19(26)14-3-6-24(7-4-14)11-17-15-9-21-10-16(15)17;;/h5,8,13-17,21H,2-4,6-7,9-12H2,1H3;2*1H/t15-,16+,17?;;.
What are the key properties of (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
(1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride has a molecular weight of 428.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride is sourced from PubChem (CID 154898816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).