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

C51H72N10O5 — CID 157460532

IUPACtert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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.COC(=O)c1ncccc1C#N.Cc1ncccc1C#N.O=C1NCc2cccnc21.c1cnc2c(c1)CNC2
InChIInChI=1S/C12H16N2O2.C8H6N2O2.C7H6N2O.C7H8N2.C7H6N2.5C2H6/c1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14;1-12-8(11)7-6(5-9)3-2-4-10-7;10-7-6-5(4-9-7)2-1-3-8-6;1-2-6-4-8-5-7(6)9-3-1;1-6-7(5-8)3-2-4-9-6;5*1-2/h4-6H,7-8H2,1-3H3;2-4H,1H3;1-3H,4H2,(H,9,10);1-3,8H,4-5H2;2-4H,1H3;5*1-2H3
InChIKeyBTWHFRZOSIGUJH-UHFFFAOYSA-N
MW905.20 g/mol
LogP10.47
Rot. Bonds1

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

tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile (PubChem CID 157460532) has the molecular formula C51H72N10O5 and a molecular weight of 905.20 g/mol. Its IUPAC name is tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile
PubChem CID157460532
Molecular FormulaC51H72N10O5
Molecular Weight905.20 g/mol
Exact Mass904.57
IUPAC Nametert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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.COC(=O)c1ncccc1C#N.Cc1ncccc1C#N.O=C1NCc2cccnc21.c1cnc2c(c1)CNC2
InChIInChI=1S/C12H16N2O2.C8H6N2O2.C7H6N2O.C7H8N2.C7H6N2.5C2H6/c1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14;1-12-8(11)7-6(5-9)3-2-4-10-7;10-7-6-5(4-9-7)2-1-3-8-6;1-2-6-4-8-5-7(6)9-3-1;1-6-7(5-8)3-2-4-9-6;5*1-2/h4-6H,7-8H2,1-3H3;2-4H,1H3;1-3H,4H2,(H,9,10);1-3,8H,4-5H2;2-4H,1H3;5*1-2H3
InChIKeyBTWHFRZOSIGUJH-UHFFFAOYSA-N
XLogP10.47
TPSA209.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.20
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile (CID 157460532) is tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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.COC(=O)c1ncccc1C#N.Cc1ncccc1C#N.O=C1NCc2cccnc21.c1cnc2c(c1)CNC2.
What is the InChIKey of tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile?
The InChIKey is BTWHFRZOSIGUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C8H6N2O2.C7H6N2O.C7H8N2.C7H6N2.5C2H6/c1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14;1-12-8(11)7-6(5-9)3-2-4-10-7;10-7-6-5(4-9-7)2-1-3-8-6;1-2-6-4-8-5-7(6)9-3-1;1-6-7(5-8)3-2-4-9-6;5*1-2/h4-6H,7-8H2,1-3H3;2-4H,1H3;1-3H,4H2,(H,9,10);1-3,8H,4-5H2;2-4H,1H3;5*1-2H3.
What are the key properties of tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile?
tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile has a molecular weight of 905.20 g/mol, XLogP of 10.47, 1 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 157460532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).