1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one

C26H29N3O2 — CID 174701661

About 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one

1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one (PubChem CID 174701661) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one
• PubChem CID: 174701661
• Molecular Formula: C26H29N3O2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.23
• IUPAC Name: 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccccc1N1CCC([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1
• InChI: InChI=1S/C26H29N3O2/c1-2-25(30)21-9-5-6-10-22(21)28-13-11-18(12-14-28)26(31)15-23-19-7-3-4-8-20(19)24-16-27-17-29(23)24/h3-10,16-18,23,26,31H,2,11-15H2,1H3/t23-,26+/m1/s1
• InChIKey: YZDOSRXUMDFMEE-BVAGGSTKSA-N
• XLogP: 4.71
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?

The IUPAC name of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one (CID 174701661) is 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?

The canonical SMILES for 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one is CCC(=O)c1ccccc1N1CCC([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1.

What is the InChIKey of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?

The InChIKey is YZDOSRXUMDFMEE-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-25(30)21-9-5-6-10-22(21)28-13-11-18(12-14-28)26(31)15-23-19-7-3-4-8-20(19)24-16-27-17-29(23)24/h3-10,16-18,23,26,31H,2,11-15H2,1H3/t23-,26+/m1/s1.

What are the key properties of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?

1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 174701661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).