2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one

C32H31N7O3 — CID 172750612

About 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one

2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one (PubChem CID 172750612) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one.

Molecular Properties

• Compound Name: 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one
• PubChem CID: 172750612
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one
• SMILES: CCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5cccnc5)no4)cn3)cc2C1(C)C
• InChI: InChI=1S/C32H31N7O3/c1-4-39-31(41)23-13-12-22(15-25(23)32(39,2)3)35-28-16-26(36-27(19-40)20-9-6-5-7-10-20)24(18-34-28)30-37-29(38-42-30)21-11-8-14-33-17-21/h5-18,27,40H,4,19H2,1-3H3,(H2,34,35,36)/t27-/m1/s1
• InChIKey: KHZULJZODWQTNL-HHHXNRCGSA-N
• XLogP: 5.79
• TPSA: 129.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one?

The IUPAC name of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one (CID 172750612) is 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one.

What is the SMILES notation for 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one?

The canonical SMILES for 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one is CCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5cccnc5)no4)cn3)cc2C1(C)C.

What is the InChIKey of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one?

The InChIKey is KHZULJZODWQTNL-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-4-39-31(41)23-13-12-22(15-25(23)32(39,2)3)35-28-16-26(36-27(19-40)20-9-6-5-7-10-20)24(18-34-28)30-37-29(38-42-30)21-11-8-14-33-17-21/h5-18,27,40H,4,19H2,1-3H3,(H2,34,35,36)/t27-/m1/s1.

What are the key properties of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one?

2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one has a molecular weight of 561.65 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 172750612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).