1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one

C29H37N5O3 — CID 58146563

About 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one

1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one (PubChem CID 58146563) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
• PubChem CID: 58146563
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
• SMILES: CN1CCC(CCC(=O)c2noc(-c3cnc4c(c3NC3[C@@H]5CC6C[C@H]3CC(O)(C6)C5)C=CC4)n2)CC1
• InChI: InChI=1S/C29H37N5O3/c1-34-9-7-17(8-10-34)5-6-24(35)27-32-28(37-33-27)22-16-30-23-4-2-3-21(23)26(22)31-25-19-11-18-12-20(25)15-29(36,13-18)14-19/h2-3,16-20,25,36H,4-15H2,1H3,(H,30,31)/t18?,19-,20+,25?,29?
• InChIKey: HEIOYAVCIIVBSW-GWOBTIRQSA-N
• XLogP: 4.36
• TPSA: 104.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one?

The IUPAC name of 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one (CID 58146563) is 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one.

What is the SMILES notation for 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one?

The canonical SMILES for 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one is CN1CCC(CCC(=O)c2noc(-c3cnc4c(c3NC3[C@@H]5CC6C[C@H]3CC(O)(C6)C5)C=CC4)n2)CC1.

What is the InChIKey of 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one?

The InChIKey is HEIOYAVCIIVBSW-GWOBTIRQSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-34-9-7-17(8-10-34)5-6-24(35)27-32-28(37-33-27)22-16-30-23-4-2-3-21(23)26(22)31-25-19-11-18-12-20(25)15-29(36,13-18)14-19/h2-3,16-20,25,36H,4-15H2,1H3,(H,30,31)/t18?,19-,20+,25?,29?.

What are the key properties of 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one?

1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one has a molecular weight of 503.65 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 58146563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).