3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one

C32H38N6O3 — CID 59387327

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one (PubChem CID 59387327) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one
• PubChem CID: 59387327
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one
• SMILES: COc1ccc(CNCc2ccccn2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1
• InChI: InChI=1S/C32H38N6O3/c1-22(39)37-15-12-23(13-16-37)21-38-30(40)32(2,36-31(38)33)26-8-6-7-24(17-26)29-18-28(41-3)11-10-25(29)19-34-20-27-9-4-5-14-35-27/h4-11,14,17-18,23,34H,12-13,15-16,19-21H2,1-3H3,(H2,33,36)
• InChIKey: IYWXNPFJPHIADI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 113.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one (CID 59387327) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one is COc1ccc(CNCc2ccccn2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one?

The InChIKey is IYWXNPFJPHIADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-22(39)37-15-12-23(13-16-37)21-38-30(40)32(2,36-31(38)33)26-8-6-7-24(17-26)29-18-28(41-3)11-10-25(29)19-34-20-27-9-4-5-14-35-27/h4-11,14,17-18,23,34H,12-13,15-16,19-21H2,1-3H3,(H2,33,36).

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one has a molecular weight of 554.70 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 59387327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).