acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H30N6O5 — CID 171707486

IUPACacetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)O.COCc1nnc2n1[C@@H](C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)C2
InChIInChI=1S/C20H26N6O3.C2H4O2/c1-12-9-24(10-16-22-23-17(11-29-2)25(12)16)20(28)19-14-6-13(7-21-8-14)15-4-3-5-18(27)26(15)19;1-2(3)4/h3-5,12-14,19,21H,6-11H2,1-2H3;1H3,(H,3,4)/t12-,13+,14-,19+;/m0./s1
InChIKeyLPIWHKHTDBMSCO-GUKIUFOLSA-N
MW458.52 g/mol
LogP0.53
Rot. Bonds3

About acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171707486) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Nameacetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171707486
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Nameacetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)O.COCc1nnc2n1[C@@H](C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)C2
InChIInChI=1S/C20H26N6O3.C2H4O2/c1-12-9-24(10-16-22-23-17(11-29-2)25(12)16)20(28)19-14-6-13(7-21-8-14)15-4-3-5-18(27)26(15)19;1-2(3)4/h3-5,12-14,19,21H,6-11H2,1-2H3;1H3,(H,3,4)/t12-,13+,14-,19+;/m0./s1
InChIKeyLPIWHKHTDBMSCO-GUKIUFOLSA-N
XLogP0.53
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169412067
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164696848
(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171710333
(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709797
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone
CID 164688178
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenylphenyl)methanone
CID 164689741
(2S)-2-amino-3-hydroxy-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 164690039
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-quinoxalin-2-ylmethanone
CID 164688671
(1R,8R,9S)-N-[(6-methoxy-3-pyridinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171711480
3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile
CID 164692640
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 164695736
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride
CID 166599248

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171707486) is acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)O.COCc1nnc2n1[C@@H](C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)C2.
What is the InChIKey of acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LPIWHKHTDBMSCO-GUKIUFOLSA-N. The full InChI is InChI=1S/C20H26N6O3.C2H4O2/c1-12-9-24(10-16-22-23-17(11-29-2)25(12)16)20(28)19-14-6-13(7-21-8-14)15-4-3-5-18(27)26(15)19;1-2(3)4/h3-5,12-14,19,21H,6-11H2,1-2H3;1H3,(H,3,4)/t12-,13+,14-,19+;/m0./s1.
What are the key properties of acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 458.52 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171707486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).