2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one

C32H36N8O3 — CID 172864543

IUPAC2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)nc2C1(C)C
InChIInChI=1S/C32H36N8O3/c1-31(2)27-21(29(42)39(31)3)9-10-25(36-27)35-26-17-23(34-24(19-41)20-7-5-4-6-8-20)22(18-33-26)28-37-30(38-43-28)32-11-14-40(15-12-32)16-13-32/h4-10,17-18,24,41H,11-16,19H2,1-3H3,(H2,33,34,35,36)/t24-/m1/s1
InChIKeyZURBRGCYMMJDEQ-XMMPIXPASA-N
MW580.69 g/mol
LogP4.47
Rot. Bonds8

About 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 172864543) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
PubChem CID172864543
Molecular FormulaC32H36N8O3
Molecular Weight580.69 g/mol
Exact Mass580.29
IUPAC Name2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)nc2C1(C)C
InChIInChI=1S/C32H36N8O3/c1-31(2)27-21(29(42)39(31)3)9-10-25(36-27)35-26-17-23(34-24(19-41)20-7-5-4-6-8-20)22(18-33-26)28-37-30(38-43-28)32-11-14-40(15-12-32)16-13-32/h4-10,17-18,24,41H,11-16,19H2,1-3H3,(H2,33,34,35,36)/t24-/m1/s1
InChIKeyZURBRGCYMMJDEQ-XMMPIXPASA-N
XLogP4.47
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172773835
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167204227
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 167204146
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-b]pyridin-5-one
CID 142587257
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one
CID 172822082
6-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]amino]-2-propan-2-yl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 167204948
6-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-4,4-dimethyl-3H-isochromen-1-one
CID 175921807
9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
CID 175921790
2-[[5-[3-(4-fluoro-1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-b]pyridin-5-one
CID 142587237
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
CID 172780974
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
CID 172801474
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
CID 172811123

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (CID 172864543) is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is CN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)nc2C1(C)C.
What is the InChIKey of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZURBRGCYMMJDEQ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36N8O3/c1-31(2)27-21(29(42)39(31)3)9-10-25(36-27)35-26-17-23(34-24(19-41)20-7-5-4-6-8-20)22(18-33-26)28-37-30(38-43-28)32-11-14-40(15-12-32)16-13-32/h4-10,17-18,24,41H,11-16,19H2,1-3H3,(H2,33,34,35,36)/t24-/m1/s1.
What are the key properties of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 580.69 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172864543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).