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

C32H37N7O4 — CID 172764272

About 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

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 (PubChem CID 172764272) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172764272
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 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
• SMILES: CCCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(N5CCOCC5)no4)cn3)cc2C1(C)C
• InChI: InChI=1S/C32H37N7O4/c1-4-12-39-30(41)23-11-10-22(17-25(23)32(39,2)3)34-28-18-26(35-27(20-40)21-8-6-5-7-9-21)24(19-33-28)29-36-31(37-43-29)38-13-15-42-16-14-38/h5-11,17-19,27,40H,4,12-16,20H2,1-3H3,(H2,33,34,35)/t27-/m1/s1
• InChIKey: MCGZRAQOCCJNBB-HHHXNRCGSA-N
• XLogP: 4.96
• TPSA: 128.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(N5CCOCC5)no4)cn3)cc2C1(C)C.

What is the InChIKey of 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?

The InChIKey is MCGZRAQOCCJNBB-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-4-12-39-30(41)23-11-10-22(17-25(23)32(39,2)3)34-28-18-26(35-27(20-40)21-8-6-5-7-9-21)24(19-33-28)29-36-31(37-43-29)38-13-15-42-16-14-38/h5-11,17-19,27,40H,4,12-16,20H2,1-3H3,(H2,33,34,35)/t27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 583.69 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 172764272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).