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

C33H36N6O4 — CID 175921807

IUPAC6-[[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
SMILESCC1(C)COC(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)cc21
InChIInChI=1S/C33H36N6O4/c1-32(2)20-42-30(41)23-9-8-22(16-25(23)32)35-28-17-26(36-27(19-40)21-6-4-3-5-7-21)24(18-34-28)29-37-31(38-43-29)33-10-13-39(14-11-33)15-12-33/h3-9,16-18,27,40H,10-15,19-20H2,1-2H3,(H2,34,35,36)/t27-/m1/s1
InChIKeySWZNIZPFJGFXOM-HHHXNRCGSA-N
MW580.69 g/mol
LogP5.21
Rot. Bonds8

About 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

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 (PubChem CID 175921807) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID175921807
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name6-[[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
SMILESCC1(C)COC(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)cc21
InChIInChI=1S/C33H36N6O4/c1-32(2)20-42-30(41)23-9-8-22(16-25(23)32)35-28-17-26(36-27(19-40)21-6-4-3-5-7-21)24(18-34-28)29-37-31(38-43-29)33-10-13-39(14-11-33)15-12-33/h3-9,16-18,27,40H,10-15,19-20H2,1-2H3,(H2,34,35,36)/t27-/m1/s1
InChIKeySWZNIZPFJGFXOM-HHHXNRCGSA-N
XLogP5.21
TPSA125.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167204227
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
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
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
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
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
8-[[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]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one
CID 175921741
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
CID 175817644
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
6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one
CID 175921879
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2-propylisoindol-1-one
CID 172764272
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 172844313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COC(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)cc21.
What is the InChIKey of 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?
The InChIKey is SWZNIZPFJGFXOM-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-32(2)20-42-30(41)23-9-8-22(16-25(23)32)35-28-17-26(36-27(19-40)21-6-4-3-5-7-21)24(18-34-28)29-37-31(38-43-29)33-10-13-39(14-11-33)15-12-33/h3-9,16-18,27,40H,10-15,19-20H2,1-2H3,(H2,34,35,36)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.69 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175921807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).