5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C28H32N6O3 — CID 52939049

About 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52939049) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 52939049
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CCN(C)CC3)no2)cc1C#N
• InChI: InChI=1S/C28H32N6O3/c1-18(2)36-25-10-7-19(15-20(25)16-29)28-31-27(32-37-28)23-6-4-5-22-21(23)8-9-24(22)30-17-26(35)34-13-11-33(3)12-14-34/h4-7,10,15,18,24,30H,8-9,11-14,17H2,1-3H3/t24-/m1/s1
• InChIKey: LMWRPJZHMMVPKR-XMMPIXPASA-N
• XLogP: 3.41
• TPSA: 107.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52939049) is 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CCN(C)CC3)no2)cc1C#N.

What is the InChIKey of 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is LMWRPJZHMMVPKR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N6O3/c1-18(2)36-25-10-7-19(15-20(25)16-29)28-31-27(32-37-28)23-6-4-5-22-21(23)8-9-24(22)30-17-26(35)34-13-11-33(3)12-14-34/h4-7,10,15,18,24,30H,8-9,11-14,17H2,1-3H3/t24-/m1/s1.

What are the key properties of 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 500.60 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R)-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52939049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).