[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone

C17H22N6O2 — CID 155504139

IUPAC[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
SMILESC[C@H]1COC[C@H]2CN(C(=O)c3ccc(Cn4cnnn4)cc3)CCN21
InChIInChI=1S/C17H22N6O2/c1-13-10-25-11-16-9-21(6-7-23(13)16)17(24)15-4-2-14(3-5-15)8-22-12-18-19-20-22/h2-5,12-13,16H,6-11H2,1H3/t13-,16+/m0/s1
InChIKeyCRLVGUAFLIIIGT-XJKSGUPXSA-N
MW342.40 g/mol
LogP0.27
Rot. Bonds3

About [(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone

[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone (PubChem CID 155504139) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 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]-[4-(tetrazol-1-ylmethyl)phenyl]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]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
PubChem CID155504139
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
SMILESC[C@H]1COC[C@H]2CN(C(=O)c3ccc(Cn4cnnn4)cc3)CCN21
InChIInChI=1S/C17H22N6O2/c1-13-10-25-11-16-9-21(6-7-23(13)16)17(24)15-4-2-14(3-5-15)8-22-12-18-19-20-22/h2-5,12-13,16H,6-11H2,1H3/t13-,16+/m0/s1
InChIKeyCRLVGUAFLIIIGT-XJKSGUPXSA-N
XLogP0.27
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.27
H-Bond Donors ≤ 50
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]-[4-(tetrazol-1-ylmethyl)phenyl]methanone with MolForge

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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]-quinoxalin-6-ylmethanone
CID 155499880
(3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 78083993
(1R,5R)-N,N-dimethyl-6-[4-(tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72851895
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134703969
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 25306950
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 56741927
(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 39781778
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155501472
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 74243754
9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138379907
[(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
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 156604303

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]-[4-(tetrazol-1-ylmethyl)phenyl]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]-[4-(tetrazol-1-ylmethyl)phenyl]methanone (CID 155504139) is [(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]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]-[4-(tetrazol-1-ylmethyl)phenyl]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]-[4-(tetrazol-1-ylmethyl)phenyl]methanone is C[C@H]1COC[C@H]2CN(C(=O)c3ccc(Cn4cnnn4)cc3)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]-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is CRLVGUAFLIIIGT-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-13-10-25-11-16-9-21(6-7-23(13)16)17(24)15-4-2-14(3-5-15)8-22-12-18-19-20-22/h2-5,12-13,16H,6-11H2,1H3/t13-,16+/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]-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 342.40 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 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]-[4-(tetrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 155504139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).