1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

C28H38N6O3 — CID 174234048

About 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 174234048) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
• PubChem CID: 174234048
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
• SMILES: CC(=O)N1CCN(c2ccc(CN3CCN(CC(O)CN4CCc5ccccc5C4)C3=O)nc2)C(C)C1
• InChI: InChI=1S/C28H38N6O3/c1-21-16-31(22(2)35)13-14-34(21)26-8-7-25(29-15-26)18-32-11-12-33(28(32)37)20-27(36)19-30-10-9-23-5-3-4-6-24(23)17-30/h3-8,15,21,27,36H,9-14,16-20H2,1-2H3
• InChIKey: HRNQVCNBBSVYID-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The IUPAC name of 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 174234048) is 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

What is the SMILES notation for 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The canonical SMILES for 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is CC(=O)N1CCN(c2ccc(CN3CCN(CC(O)CN4CCc5ccccc5C4)C3=O)nc2)C(C)C1.

What is the InChIKey of 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The InChIKey is HRNQVCNBBSVYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-21-16-31(22(2)35)13-14-34(21)26-8-7-25(29-15-26)18-32-11-12-33(28(32)37)20-27(36)19-30-10-9-23-5-3-4-6-24(23)17-30/h3-8,15,21,27,36H,9-14,16-20H2,1-2H3.

What are the key properties of 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 506.65 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 174234048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).