[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone

C21H25N3O4 — CID 97142415

About [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone

[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 97142415) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
• PubChem CID: 97142415
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
• SMILES: COc1ccc2c(C)c(C(=O)N3CCC([C@H](O)c4nccn4C)CC3)oc2c1
• InChI: InChI=1S/C21H25N3O4/c1-13-16-5-4-15(27-3)12-17(16)28-19(13)21(26)24-9-6-14(7-10-24)18(25)20-22-8-11-23(20)2/h4-5,8,11-12,14,18,25H,6-7,9-10H2,1-3H3/t18-/m0/s1
• InChIKey: UTIMTNOKSOYGEA-SFHVURJKSA-N
• XLogP: 3.07
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?

The IUPAC name of [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone (CID 97142415) is [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone.

What is the SMILES notation for [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?

The canonical SMILES for [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone is COc1ccc2c(C)c(C(=O)N3CCC([C@H](O)c4nccn4C)CC3)oc2c1.

What is the InChIKey of [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?

The InChIKey is UTIMTNOKSOYGEA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-16-5-4-15(27-3)12-17(16)28-19(13)21(26)24-9-6-14(7-10-24)18(25)20-22-8-11-23(20)2/h4-5,8,11-12,14,18,25H,6-7,9-10H2,1-3H3/t18-/m0/s1.

What are the key properties of [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?

[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 383.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 97142415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).