1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C23H28N4O2S — CID 170506266

About 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 170506266) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

• Compound Name: 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• PubChem CID: 170506266
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• SMILES: COc1ccc(-c2cc3c(s2)CCOC32CCN(Cc3cnc(C)n3C)CC2)nc1
• InChI: InChI=1S/C23H28N4O2S/c1-16-24-13-17(26(16)2)15-27-9-7-23(8-10-27)19-12-22(30-21(19)6-11-29-23)20-5-4-18(28-3)14-25-20/h4-5,12-14H,6-11,15H2,1-3H3
• InChIKey: AQNBNPBMBRSLTO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 52.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

The IUPAC name of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 170506266) is 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

What is the SMILES notation for 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

The canonical SMILES for 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is COc1ccc(-c2cc3c(s2)CCOC32CCN(Cc3cnc(C)n3C)CC2)nc1.

What is the InChIKey of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

The InChIKey is AQNBNPBMBRSLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16-24-13-17(26(16)2)15-27-9-7-23(8-10-27)19-12-22(30-21(19)6-11-29-23)20-5-4-18(28-3)14-25-20/h4-5,12-14H,6-11,15H2,1-3H3.

What are the key properties of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 424.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 170506266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).