2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

C50H54N14O3 — CID 159597361

IUPAC2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
SMILESCc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CN(C2CCc4ccccc42)C3)o1.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CNC3)o1.O=C1CCc2ccccc21
InChIInChI=1S/C25H27N7O.C16H19N7O.C9H8O/c1-16-29-30-25(33-16)23-27-21-15-32(22-9-8-18-6-2-3-7-19(18)22)14-20(21)24(28-23)31-12-4-5-17(13-31)10-11-26;1-10-21-22-16(24-10)14-19-13-8-18-7-12(13)15(20-14)23-6-2-3-11(9-23)4-5-17;10-9-6-5-7-3-1-2-4-8(7)9/h2-3,6-7,17,22H,4-5,8-10,12-15H2,1H3;11,18H,2-4,6-9H2,1H3;1-4H,5-6H2/t17-,22?;11-;/m00./s1
InChIKeyMLAHIGUZSYAKQI-PRTBUNAHSA-N
MW899.08 g/mol
LogP7.35
Rot. Bonds7

About 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 159597361) has the molecular formula C50H54N14O3 and a molecular weight of 899.08 g/mol. Its IUPAC name is 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
PubChem CID159597361
Molecular FormulaC50H54N14O3
Molecular Weight899.08 g/mol
Exact Mass898.45
IUPAC Name2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
SMILESCc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CN(C2CCc4ccccc42)C3)o1.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CNC3)o1.O=C1CCc2ccccc21
InChIInChI=1S/C25H27N7O.C16H19N7O.C9H8O/c1-16-29-30-25(33-16)23-27-21-15-32(22-9-8-18-6-2-3-7-19(18)22)14-20(21)24(28-23)31-12-4-5-17(13-31)10-11-26;1-10-21-22-16(24-10)14-19-13-8-18-7-12(13)15(20-14)23-6-2-3-11(9-23)4-5-17;10-9-6-5-7-3-1-2-4-8(7)9/h2-3,6-7,17,22H,4-5,8-10,12-15H2,1H3;11,18H,2-4,6-9H2,1H3;1-4H,5-6H2/t17-,22?;11-;/m00./s1
InChIKeyMLAHIGUZSYAKQI-PRTBUNAHSA-N
XLogP7.35
TPSA215.80 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.08
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
The IUPAC name of 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (CID 159597361) is 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
The canonical SMILES for 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CN(C2CCc4ccccc42)C3)o1.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CNC3)o1.O=C1CCc2ccccc21.
What is the InChIKey of 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
The InChIKey is MLAHIGUZSYAKQI-PRTBUNAHSA-N. The full InChI is InChI=1S/C25H27N7O.C16H19N7O.C9H8O/c1-16-29-30-25(33-16)23-27-21-15-32(22-9-8-18-6-2-3-7-19(18)22)14-20(21)24(28-23)31-12-4-5-17(13-31)10-11-26;1-10-21-22-16(24-10)14-19-13-8-18-7-12(13)15(20-14)23-6-2-3-11(9-23)4-5-17;10-9-6-5-7-3-1-2-4-8(7)9/h2-3,6-7,17,22H,4-5,8-10,12-15H2,1H3;11,18H,2-4,6-9H2,1H3;1-4H,5-6H2/t17-,22?;11-;/m00./s1.
What are the key properties of 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 899.08 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroinden-1-one;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 159597361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).