2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one

C31H36N8O4 — CID 172703700

About 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one

2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one (PubChem CID 172703700) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one.

Molecular Properties

• Compound Name: 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
• PubChem CID: 172703700
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
• SMILES: CCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(N5CCOCC5)no4)cn3)cc2n1C(C)C
• InChI: InChI=1S/C31H36N8O4/c1-4-38-30(41)23-11-10-22(16-27(23)39(38)20(2)3)33-28-17-25(34-26(19-40)21-8-6-5-7-9-21)24(18-32-28)29-35-31(36-43-29)37-12-14-42-15-13-37/h5-11,16-18,20,26,40H,4,12-15,19H2,1-3H3,(H2,32,33,34)/t26-/m1/s1
• InChIKey: DHMBYOHGEJKDFN-AREMUKBSSA-N
• XLogP: 4.57
• TPSA: 135.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?

The IUPAC name of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one (CID 172703700) is 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one.

What is the SMILES notation for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?

The canonical SMILES for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one is CCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(N5CCOCC5)no4)cn3)cc2n1C(C)C.

What is the InChIKey of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?

The InChIKey is DHMBYOHGEJKDFN-AREMUKBSSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-4-38-30(41)23-11-10-22(16-27(23)39(38)20(2)3)33-28-17-25(34-26(19-40)21-8-6-5-7-9-21)24(18-32-28)29-35-31(36-43-29)37-12-14-42-15-13-37/h5-11,16-18,20,26,40H,4,12-15,19H2,1-3H3,(H2,32,33,34)/t26-/m1/s1.

What are the key properties of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?

2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one has a molecular weight of 584.68 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one is sourced from PubChem (CID 172703700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).