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

C29H35N5O4 — CID 170163065

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

5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid (PubChem CID 170163065) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid
• PubChem CID: 170163065
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid
• SMILES: CC(C)Oc1ccc(-c2nc(N3CCCc4cc(CNCC(C)(C)CCC(=O)O)ccc43)no2)cc1C#N
• InChI: InChI=1S/C29H35N5O4/c1-19(2)37-25-10-8-22(15-23(25)16-30)27-32-28(33-38-27)34-13-5-6-21-14-20(7-9-24(21)34)17-31-18-29(3,4)12-11-26(35)36/h7-10,14-15,19,31H,5-6,11-13,17-18H2,1-4H3,(H,35,36)
• InChIKey: UFSSFGWIRKYKTQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid (CID 170163065) is 5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid.

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

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

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

The InChIKey is UFSSFGWIRKYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-19(2)37-25-10-8-22(15-23(25)16-30)27-32-28(33-38-27)34-13-5-6-21-14-20(7-9-24(21)34)17-31-18-29(3,4)12-11-26(35)36/h7-10,14-15,19,31H,5-6,11-13,17-18H2,1-4H3,(H,35,36).

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

5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid has a molecular weight of 517.63 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 170163065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).