3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid

C25H27N5O4 — CID 169192817

About 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid

3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid (PubChem CID 169192817) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid
• PubChem CID: 169192817
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid
• SMILES: CC(C)Oc1ccc(-c2nc(N3CCCc4cc(CNCCC(=O)O)ccc43)no2)cc1C#N
• InChI: InChI=1S/C25H27N5O4/c1-16(2)33-22-8-6-19(13-20(22)14-26)24-28-25(29-34-24)30-11-3-4-18-12-17(5-7-21(18)30)15-27-10-9-23(31)32/h5-8,12-13,16,27H,3-4,9-11,15H2,1-2H3,(H,31,32)
• InChIKey: SDUFKGZTQUEIPN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid?

The IUPAC name of 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid (CID 169192817) is 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid?

The canonical SMILES for 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid is CC(C)Oc1ccc(-c2nc(N3CCCc4cc(CNCCC(=O)O)ccc43)no2)cc1C#N.

What is the InChIKey of 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid?

The InChIKey is SDUFKGZTQUEIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16(2)33-22-8-6-19(13-20(22)14-26)24-28-25(29-34-24)30-11-3-4-18-12-17(5-7-21(18)30)15-27-10-9-23(31)32/h5-8,12-13,16,27H,3-4,9-11,15H2,1-2H3,(H,31,32).

What are the key properties of 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid?

3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid has a molecular weight of 461.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 169192817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).