3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one

C28H34N6O3 — CID 135553338

About 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one

3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one (PubChem CID 135553338) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one
• PubChem CID: 135553338
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one
• SMILES: Cc1cc(N2CCN(CCO)CC2)cc2[nH]c(-c3c(NC(CO)Cc4ccccc4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C28H34N6O3/c1-19-15-22(34-11-9-33(10-12-34)13-14-35)17-24-26(19)32-27(31-24)25-23(7-8-29-28(25)37)30-21(18-36)16-20-5-3-2-4-6-20/h2-8,15,17,21,35-36H,9-14,16,18H2,1H3,(H,31,32)(H2,29,30,37)
• InChIKey: GISVYEBHXVVYFQ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 120.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?

The IUPAC name of 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one (CID 135553338) is 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one.

What is the SMILES notation for 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?

The canonical SMILES for 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one is Cc1cc(N2CCN(CCO)CC2)cc2[nH]c(-c3c(NC(CO)Cc4ccccc4)cc[nH]c3=O)nc12.

What is the InChIKey of 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?

The InChIKey is GISVYEBHXVVYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-19-15-22(34-11-9-33(10-12-34)13-14-35)17-24-26(19)32-27(31-24)25-23(7-8-29-28(25)37)30-21(18-36)16-20-5-3-2-4-6-20/h2-8,15,17,21,35-36H,9-14,16,18H2,1H3,(H,31,32)(H2,29,30,37).

What are the key properties of 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?

3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one has a molecular weight of 502.62 g/mol, XLogP of 2.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one is sourced from PubChem (CID 135553338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).