[(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

C17H28N6O2 — CID 155919476

IUPAC[(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
SMILESC[C@H]1COC[C@H]2CN(C(=O)c3cn(C4CCC(N)CC4)nn3)CCN21
InChIInChI=1S/C17H28N6O2/c1-12-10-25-11-15-8-21(6-7-22(12)15)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/t12-,13?,14?,15+/m0/s1
InChIKeyMHWLTANEGHQZRQ-VXGQWTEUSA-N
MW348.45 g/mol
LogP0.27
Rot. Bonds2

About [(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

[(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 (PubChem CID 155919476) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155919476
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name[(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
SMILESC[C@H]1COC[C@H]2CN(C(=O)c3cn(C4CCC(N)CC4)nn3)CCN21
InChIInChI=1S/C17H28N6O2/c1-12-10-25-11-15-8-21(6-7-22(12)15)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/t12-,13?,14?,15+/m0/s1
InChIKeyMHWLTANEGHQZRQ-VXGQWTEUSA-N
XLogP0.27
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[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
[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
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CID 167775813
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137340320
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
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[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S)-3-phenylpiperazin-1-yl]methanone
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1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135090785
[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618494
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
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[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
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[1-(4-aminocyclohexyl)triazol-4-yl]-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164688869

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1COC[C@H]2CN(C(=O)c3cn(C4CCC(N)CC4)nn3)CCN21.
What is the InChIKey of [(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?
The InChIKey is MHWLTANEGHQZRQ-VXGQWTEUSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-12-10-25-11-15-8-21(6-7-22(12)15)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/t12-,13?,14?,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.45 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155919476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).