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

C27H29N7O4 — CID 172780974

About 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

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 (PubChem CID 172780974) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172780974
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: 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
• SMILES: CC(C)(O)c1noc(-c2cnc(Nc3ccc4c(n3)C(C)(C)NC4=O)cc2N[C@H](CO)c2ccccc2)n1
• InChI: InChI=1S/C27H29N7O4/c1-26(2)22-16(23(36)33-26)10-11-20(31-22)30-21-12-18(29-19(14-35)15-8-6-5-7-9-15)17(13-28-21)24-32-25(34-38-24)27(3,4)37/h5-13,19,35,37H,14H2,1-4H3,(H,33,36)(H2,28,29,30,31)/t19-/m1/s1
• InChIKey: OGCKWPDJXPUGMJ-LJQANCHMSA-N
• XLogP: 3.62
• TPSA: 158.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(O)c1noc(-c2cnc(Nc3ccc4c(n3)C(C)(C)NC4=O)cc2N[C@H](CO)c2ccccc2)n1.

What is the InChIKey of 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?

The InChIKey is OGCKWPDJXPUGMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-26(2)22-16(23(36)33-26)10-11-20(31-22)30-21-12-18(29-19(14-35)15-8-6-5-7-9-15)17(13-28-21)24-32-25(34-38-24)27(3,4)37/h5-13,19,35,37H,14H2,1-4H3,(H,33,36)(H2,28,29,30,31)/t19-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 515.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 172780974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).