3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

C21H28N4O2 — CID 91795299

About 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 91795299) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
• PubChem CID: 91795299
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
• SMILES: Cn1ccnc1C(O)C1CCN(C(=O)CCN2Cc3ccccc3C2)CC1
• InChI: InChI=1S/C21H28N4O2/c1-23-13-9-22-21(23)20(27)16-6-11-25(12-7-16)19(26)8-10-24-14-17-4-2-3-5-18(17)15-24/h2-5,9,13,16,20,27H,6-8,10-12,14-15H2,1H3
• InChIKey: OPQKTMOCCMYBOO-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (CID 91795299) is 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is Cn1ccnc1C(O)C1CCN(C(=O)CCN2Cc3ccccc3C2)CC1.

What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

The InChIKey is OPQKTMOCCMYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-13-9-22-21(23)20(27)16-6-11-25(12-7-16)19(26)8-10-24-14-17-4-2-3-5-18(17)15-24/h2-5,9,13,16,20,27H,6-8,10-12,14-15H2,1H3.

What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91795299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).