6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile

C43H39N13O4 — CID 160614116

About 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile

6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile (PubChem CID 160614116) has the molecular formula C43H39N13O4 and a molecular weight of 801.87 g/mol. Its IUPAC name is 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile
• PubChem CID: 160614116
• Molecular Formula: C43H39N13O4
• Molecular Weight: 801.87 g/mol
• Exact Mass: 801.32
• IUPAC Name: 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c2nc(N3CCC(=O)CC3)c(-c3nc(C)no3)cc2c1.[C-]#[N+]c1cc(C#N)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
• InChI: InChI=1S/C24H25N7O2.C19H14N6O2/c1-15-27-24(33-30-15)21-12-16-10-20(26-2)11-17(13-25)22(16)29-23(21)31-7-5-18(6-8-31)28-19-4-3-9-32-14-19;1-11-22-19(27-24-11)16-9-12-7-14(21-2)8-13(10-20)17(12)23-18(16)25-5-3-15(26)4-6-25/h10-12,18-19,28H,3-9,14H2,1H3;7-9H,3-6H2,1H3/t19-;/m1./s1
• InChIKey: RFWBLSHOMNREAL-FSRHSHDFSA-N
• XLogP: 6.94
• TPSA: 204.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.87
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile?

The IUPAC name of 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile (CID 160614116) is 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile.

What is the SMILES notation for 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile?

The canonical SMILES for 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile is [C-]#[N+]c1cc(C#N)c2nc(N3CCC(=O)CC3)c(-c3nc(C)no3)cc2c1.[C-]#[N+]c1cc(C#N)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1.

What is the InChIKey of 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile?

The InChIKey is RFWBLSHOMNREAL-FSRHSHDFSA-N. The full InChI is InChI=1S/C24H25N7O2.C19H14N6O2/c1-15-27-24(33-30-15)21-12-16-10-20(26-2)11-17(13-25)22(16)29-23(21)31-7-5-18(6-8-31)28-19-4-3-9-32-14-19;1-11-22-19(27-24-11)16-9-12-7-14(21-2)8-13(10-20)17(12)23-18(16)25-5-3-15(26)4-6-25/h10-12,18-19,28H,3-9,14H2,1H3;7-9H,3-6H2,1H3/t19-;/m1./s1.

What are the key properties of 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile?

6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile has a molecular weight of 801.87 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile is sourced from PubChem (CID 160614116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).