2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide

C25H28N4O4 — CID 92620322

About 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide

2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide (PubChem CID 92620322) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide
• PubChem CID: 92620322
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide
• SMILES: COc1cc2c(cc1CN1CCC[C@@H](c3nc(-c4ccccc4)c(C(N)=O)[nH]3)C1)OCCO2
• InChI: InChI=1S/C25H28N4O4/c1-31-19-13-21-20(32-10-11-33-21)12-18(19)15-29-9-5-8-17(14-29)25-27-22(23(28-25)24(26)30)16-6-3-2-4-7-16/h2-4,6-7,12-13,17H,5,8-11,14-15H2,1H3,(H2,26,30)(H,27,28)/t17-/m1/s1
• InChIKey: YULKETIKFSJIRS-QGZVFWFLSA-N
• XLogP: 3.34
• TPSA: 102.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide?

The IUPAC name of 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide (CID 92620322) is 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide.

What is the SMILES notation for 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide?

The canonical SMILES for 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide is COc1cc2c(cc1CN1CCC[C@@H](c3nc(-c4ccccc4)c(C(N)=O)[nH]3)C1)OCCO2.

What is the InChIKey of 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide?

The InChIKey is YULKETIKFSJIRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-31-19-13-21-20(32-10-11-33-21)12-18(19)15-29-9-5-8-17(14-29)25-27-22(23(28-25)24(26)30)16-6-3-2-4-7-16/h2-4,6-7,12-13,17H,5,8-11,14-15H2,1H3,(H2,26,30)(H,27,28)/t17-/m1/s1.

What are the key properties of 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide?

2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 92620322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).