methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate

C13H12N4O2 — CID 121373444

IUPACmethyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
SMILESCOC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C13H12N4O2/c1-19-13(18)11-9-5-7-4-8(7)12(9)17(16-11)10-6-14-2-3-15-10/h2-3,6-8H,4-5H2,1H3/t7-,8-/m0/s1
InChIKeyKSABNJBTWLIWHI-YUMQZZPRSA-N
MW256.26 g/mol
LogP1.11
Rot. Bonds2

About methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate

methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate (PubChem CID 121373444) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
PubChem CID121373444
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Namemethyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
SMILESCOC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C13H12N4O2/c1-19-13(18)11-9-5-7-4-8(7)12(9)17(16-11)10-6-14-2-3-15-10/h2-3,6-8H,4-5H2,1H3/t7-,8-/m0/s1
InChIKeyKSABNJBTWLIWHI-YUMQZZPRSA-N
XLogP1.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600426
(2S,4S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030838
(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide
CID 135305269
(2R,4R)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123480106
(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 175888580
(2R,4R)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 175783507
(2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123245770
(2R,4R)-9-(5-cyanopyrazin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030647
methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate
CID 102809208
9-(5-chloro-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600401
(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123698303
(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123226715

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The IUPAC name of methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate (CID 121373444) is methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate.
What is the SMILES notation for methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The canonical SMILES for methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate is COC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The InChIKey is KSABNJBTWLIWHI-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-19-13(18)11-9-5-7-4-8(7)12(9)17(16-11)10-6-14-2-3-15-10/h2-3,6-8H,4-5H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate is sourced from PubChem (CID 121373444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).