1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine

C35H44ClN5O3 — CID 70873102

About 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine (PubChem CID 70873102) has the molecular formula C35H44ClN5O3 and a molecular weight of 618.22 g/mol. Its IUPAC name is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine
• PubChem CID: 70873102
• Molecular Formula: C35H44ClN5O3
• Molecular Weight: 618.22 g/mol
• Exact Mass: 617.31
• IUPAC Name: 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5cccnc5)(C(=O)O)CC4)cc3)no2)cc1Cl
• InChI: InChI=1S/C31H33ClN4O3.C4H11N/c1-21(2)16-25-9-10-26(17-27(25)32)29-34-28(35-39-29)24-7-5-22(6-8-24)20-36-14-11-31(12-15-36,30(37)38)18-23-4-3-13-33-19-23;1-4(2,3)5/h3-10,13,17,19,21H,11-12,14-16,18,20H2,1-2H3,(H,37,38);5H2,1-3H3
• InChIKey: JSKAOPVGRLVFCZ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 118.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.22
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine?

The IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine (CID 70873102) is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine.

What is the SMILES notation for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine?

The canonical SMILES for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine is CC(C)(C)N.CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5cccnc5)(C(=O)O)CC4)cc3)no2)cc1Cl.

What is the InChIKey of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine?

The InChIKey is JSKAOPVGRLVFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O3.C4H11N/c1-21(2)16-25-9-10-26(17-27(25)32)29-34-28(35-39-29)24-7-5-22(6-8-24)20-36-14-11-31(12-15-36,30(37)38)18-23-4-3-13-33-19-23;1-4(2,3)5/h3-10,13,17,19,21H,11-12,14-16,18,20H2,1-2H3,(H,37,38);5H2,1-3H3.

What are the key properties of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine?

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 618.22 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 70873102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).