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

C30H32N8O3 — CID 167204227

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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2nc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)ccc2C1=O
InChIInChI=1S/C30H32N8O3/c1-37-17-23-20(28(37)40)7-8-25(33-23)34-26-15-22(32-24(18-39)19-5-3-2-4-6-19)21(16-31-26)27-35-29(36-41-27)30-9-12-38(13-10-30)14-11-30/h2-8,15-16,24,39H,9-14,17-18H2,1H3,(H2,31,32,33,34)/t24-/m1/s1
InChIKeyHOVBOXSGGHAKEU-XMMPIXPASA-N
MW552.64 g/mol
LogP3.74
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-methyl-7H-pyrrolo[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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167204227) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 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-methyl-7H-pyrrolo[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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID167204227
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2nc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)ccc2C1=O
InChIInChI=1S/C30H32N8O3/c1-37-17-23-20(28(37)40)7-8-25(33-23)34-26-15-22(32-24(18-39)19-5-3-2-4-6-19)21(16-31-26)27-35-29(36-41-27)30-9-12-38(13-10-30)14-11-30/h2-8,15-16,24,39H,9-14,17-18H2,1H3,(H2,31,32,33,34)/t24-/m1/s1
InChIKeyHOVBOXSGGHAKEU-XMMPIXPASA-N
XLogP3.74
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.74
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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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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]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172864543
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
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
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-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175817223
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-(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-(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-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 167204146
(2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 175921759
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]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one
CID 175921752

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-methyl-7H-pyrrolo[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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 167204227) 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-methyl-7H-pyrrolo[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-methyl-7H-pyrrolo[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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CN1Cc2nc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)ccc2C1=O.
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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HOVBOXSGGHAKEU-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32N8O3/c1-37-17-23-20(28(37)40)7-8-25(33-23)34-26-15-22(32-24(18-39)19-5-3-2-4-6-19)21(16-31-26)27-35-29(36-41-27)30-9-12-38(13-10-30)14-11-30/h2-8,15-16,24,39H,9-14,17-18H2,1H3,(H2,31,32,33,34)/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-methyl-7H-pyrrolo[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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 552.64 g/mol, XLogP of 3.74, 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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167204227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).