tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile

C52H69N9O7 — CID 159666467

IUPACtert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile
SMILESCC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1Cc2cccnc2C1=O.COC(=O)c1ncccc1C#N.Cc1ncccc1C#N.O=C1CCc2cccnc21.O=C1NCc2cccnc21
InChIInChI=1S/C12H14N2O3.C8H6N2O2.C8H7NO.C7H6N2O.C7H6N2.5C2H6/c1-12(2,3)17-11(16)14-7-8-5-4-6-13-9(8)10(14)15;1-12-8(11)7-6(5-9)3-2-4-10-7;10-7-4-3-6-2-1-5-9-8(6)7;10-7-6-5(4-9-7)2-1-3-8-6;1-6-7(5-8)3-2-4-9-6;5*1-2/h4-6H,7H2,1-3H3;2-4H,1H3;1-2,5H,3-4H2;1-3H,4H2,(H,9,10);2-4H,1H3;5*1-2H3
InChIKeyMTLSUIQDWROSGM-UHFFFAOYSA-N
MW932.18 g/mol
LogP10.64
Rot. Bonds1

About tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile

tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile (PubChem CID 159666467) has the molecular formula C52H69N9O7 and a molecular weight of 932.18 g/mol. Its IUPAC name is tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile
PubChem CID159666467
Molecular FormulaC52H69N9O7
Molecular Weight932.18 g/mol
Exact Mass931.53
IUPAC Nametert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile
SMILESCC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1Cc2cccnc2C1=O.COC(=O)c1ncccc1C#N.Cc1ncccc1C#N.O=C1CCc2cccnc21.O=C1NCc2cccnc21
InChIInChI=1S/C12H14N2O3.C8H6N2O2.C8H7NO.C7H6N2O.C7H6N2.5C2H6/c1-12(2,3)17-11(16)14-7-8-5-4-6-13-9(8)10(14)15;1-12-8(11)7-6(5-9)3-2-4-10-7;10-7-4-3-6-2-1-5-9-8(6)7;10-7-6-5(4-9-7)2-1-3-8-6;1-6-7(5-8)3-2-4-9-6;5*1-2/h4-6H,7H2,1-3H3;2-4H,1H3;1-2,5H,3-4H2;1-3H,4H2,(H,9,10);2-4H,1H3;5*1-2H3
InChIKeyMTLSUIQDWROSGM-UHFFFAOYSA-N
XLogP10.64
TPSA231.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.18
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile?
The IUPAC name of tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile (CID 159666467) is tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile.
What is the SMILES notation for tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile?
The canonical SMILES for tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile is CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1Cc2cccnc2C1=O.COC(=O)c1ncccc1C#N.Cc1ncccc1C#N.O=C1CCc2cccnc21.O=C1NCc2cccnc21.
What is the InChIKey of tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile?
The InChIKey is MTLSUIQDWROSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3.C8H6N2O2.C8H7NO.C7H6N2O.C7H6N2.5C2H6/c1-12(2,3)17-11(16)14-7-8-5-4-6-13-9(8)10(14)15;1-12-8(11)7-6(5-9)3-2-4-10-7;10-7-4-3-6-2-1-5-9-8(6)7;10-7-6-5(4-9-7)2-1-3-8-6;1-6-7(5-8)3-2-4-9-6;5*1-2/h4-6H,7H2,1-3H3;2-4H,1H3;1-2,5H,3-4H2;1-3H,4H2,(H,9,10);2-4H,1H3;5*1-2H3.
What are the key properties of tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile?
tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile has a molecular weight of 932.18 g/mol, XLogP of 10.64, 1 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 159666467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).