[1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride

C17H30Cl2N6O2 — CID 155972199

IUPAC[1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cn(C3CCC(N)CC3)nn1)C2.Cl.Cl
InChIInChI=1S/C17H28N6O2.2ClH/c1-21-6-12-7-22(15(8-21)11-25-10-12)17(24)16-9-23(20-19-16)14-4-2-13(18)3-5-14;;/h9,12-15H,2-8,10-11,18H2,1H3;2*1H/t12-,13?,14?,15-;;/m0../s1
InChIKeyMGCMZRZSVPGRHR-GRQKGBBHSA-N
MW421.37 g/mol
LogP0.97
Rot. Bonds2

About [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride

[1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride (PubChem CID 155972199) has the molecular formula C17H30Cl2N6O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride
PubChem CID155972199
Molecular FormulaC17H30Cl2N6O2
Molecular Weight421.37 g/mol
Exact Mass420.18
IUPAC Name[1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cn(C3CCC(N)CC3)nn1)C2.Cl.Cl
InChIInChI=1S/C17H28N6O2.2ClH/c1-21-6-12-7-22(15(8-21)11-25-10-12)17(24)16-9-23(20-19-16)14-4-2-13(18)3-5-14;;/h9,12-15H,2-8,10-11,18H2,1H3;2*1H/t12-,13?,14?,15-;;/m0../s1
InChIKeyMGCMZRZSVPGRHR-GRQKGBBHSA-N
XLogP0.97
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-(4-aminocyclohexyl)triazol-4-yl]methanone
CID 155919476
[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 74247946
(1-cyclobutyltriazol-4-yl)-[3-(oxetan-3-ylamino)azetidin-1-yl]methanone
CID 167775813
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70771529
1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135090785
4-azatricyclo[4.3.1.13,8]undecan-4-yl-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119747100
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70720670
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 155918282
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S)-3-phenylpiperazin-1-yl]methanone
CID 98260169
[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
CID 56908233
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137340320

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride?
The IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride (CID 155972199) is [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride.
What is the SMILES notation for [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride?
The canonical SMILES for [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cn(C3CCC(N)CC3)nn1)C2.Cl.Cl.
What is the InChIKey of [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride?
The InChIKey is MGCMZRZSVPGRHR-GRQKGBBHSA-N. The full InChI is InChI=1S/C17H28N6O2.2ClH/c1-21-6-12-7-22(15(8-21)11-25-10-12)17(24)16-9-23(20-19-16)14-4-2-13(18)3-5-14;;/h9,12-15H,2-8,10-11,18H2,1H3;2*1H/t12-,13?,14?,15-;;/m0../s1.
What are the key properties of [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride?
[1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride has a molecular weight of 421.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminocyclohexyl)triazol-4-yl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone;dihydrochloride is sourced from PubChem (CID 155972199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).