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

C29H30N6O3 — CID 175817644

About 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

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 (PubChem CID 175817644) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175817644
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 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
• SMILES: C=CCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C)no4)cn3)cc2C1(C)C
• InChI: InChI=1S/C29H30N6O3/c1-5-13-35-28(37)21-12-11-20(14-23(21)29(35,3)4)32-26-15-24(22(16-30-26)27-31-18(2)34-38-27)33-25(17-36)19-9-7-6-8-10-19/h5-12,14-16,25,36H,1,13,17H2,2-4H3,(H2,30,32,33)/t25-/m1/s1
• InChIKey: WDTPWNKASIRCPA-RUZDIDTESA-N
• XLogP: 5.21
• TPSA: 116.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C)no4)cn3)cc2C1(C)C.

What is the InChIKey of 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?

The InChIKey is WDTPWNKASIRCPA-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30N6O3/c1-5-13-35-28(37)21-12-11-20(14-23(21)29(35,3)4)32-26-15-24(22(16-30-26)27-31-18(2)34-38-27)33-25(17-36)19-9-7-6-8-10-19/h5-12,14-16,25,36H,1,13,17H2,2-4H3,(H2,30,32,33)/t25-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 510.60 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175817644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).