1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone

C32H43N5O2 — CID 175382827

About 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone

1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 175382827) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 175382827
• Molecular Formula: C32H43N5O2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.34
• IUPAC Name: 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone
• SMILES: CCC(CC)c1ccc(C(O)(c2cncc(-n3cnc(C4CCN(C(C)=O)CC4)c3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C32H43N5O2/c1-6-24(7-2)25-8-10-27(11-9-25)32(39,31(4)20-35(5)21-31)28-16-29(18-33-17-28)37-19-30(34-22-37)26-12-14-36(15-13-26)23(3)38/h8-11,16-19,22,24,26,39H,6-7,12-15,20-21H2,1-5H3
• InChIKey: MJNPPIWKJOAPRE-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone (CID 175382827) is 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone is CCC(CC)c1ccc(C(O)(c2cncc(-n3cnc(C4CCN(C(C)=O)CC4)c3)c2)C2(C)CN(C)C2)cc1.

What is the InChIKey of 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone?

The InChIKey is MJNPPIWKJOAPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O2/c1-6-24(7-2)25-8-10-27(11-9-25)32(39,31(4)20-35(5)21-31)28-16-29(18-33-17-28)37-19-30(34-22-37)26-12-14-36(15-13-26)23(3)38/h8-11,16-19,22,24,26,39H,6-7,12-15,20-21H2,1-5H3.

What are the key properties of 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone?

1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 529.73 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 175382827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).