1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid

C23H33N5O4 — CID 171316666

IUPAC1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid
SMILESCc1nnc2n1[C@H](Cc1ccccc1)CN(C(=O)CCN1C[C@@H](C)O[C@@H](C)C1)C2.O=CO
InChIInChI=1S/C22H31N5O2.CH2O2/c1-16-12-25(13-17(2)29-16)10-9-22(28)26-14-20(11-19-7-5-4-6-8-19)27-18(3)23-24-21(27)15-26;2-1-3/h4-8,16-17,20H,9-15H2,1-3H3;1H,(H,2,3)/t16-,17+,20-;/m1./s1
InChIKeyVVLNSJLONJCDHJ-VYZBTARASA-N
MW443.55 g/mol
LogP1.91
Rot. Bonds5

About 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid

1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid (PubChem CID 171316666) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid
PubChem CID171316666
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid
SMILESCc1nnc2n1[C@H](Cc1ccccc1)CN(C(=O)CCN1C[C@@H](C)O[C@@H](C)C1)C2.O=CO
InChIInChI=1S/C22H31N5O2.CH2O2/c1-16-12-25(13-17(2)29-16)10-9-22(28)26-14-20(11-19-7-5-4-6-8-19)27-18(3)23-24-21(27)15-26;2-1-3/h4-8,16-17,20H,9-15H2,1-3H3;1H,(H,2,3)/t16-,17+,20-;/m1./s1
InChIKeyVVLNSJLONJCDHJ-VYZBTARASA-N
XLogP1.91
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid with MolForge

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Related Compounds

formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
CID 166598099
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-cyclopropyl-1,2-oxazol-5-yl)methanone
CID 164688246
3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 164696920
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 164696498
5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 164692268
(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 164698443
1-(2-chlorophenyl)-4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoyl]piperazin-2-one
CID 70740982
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97437450
1-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridin-4-ylpropan-1-one
CID 164692866
(3S)-3-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-methylpiperazine-2,5-dione
CID 165420025
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one
CID 91832930

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid?
The IUPAC name of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid (CID 171316666) is 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid.
What is the SMILES notation for 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid?
The canonical SMILES for 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid is Cc1nnc2n1[C@H](Cc1ccccc1)CN(C(=O)CCN1C[C@@H](C)O[C@@H](C)C1)C2.O=CO.
What is the InChIKey of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid?
The InChIKey is VVLNSJLONJCDHJ-VYZBTARASA-N. The full InChI is InChI=1S/C22H31N5O2.CH2O2/c1-16-12-25(13-17(2)29-16)10-9-22(28)26-14-20(11-19-7-5-4-6-8-19)27-18(3)23-24-21(27)15-26;2-1-3/h4-8,16-17,20H,9-15H2,1-3H3;1H,(H,2,3)/t16-,17+,20-;/m1./s1.
What are the key properties of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid?
1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid has a molecular weight of 443.55 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid is sourced from PubChem (CID 171316666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).