4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride

C28H35Cl3N6O2 — CID 161204717

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride (PubChem CID 161204717) has the molecular formula C28H35Cl3N6O2 and a molecular weight of 593.99 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
• PubChem CID: 161204717
• Molecular Formula: C28H35Cl3N6O2
• Molecular Weight: 593.99 g/mol
• Exact Mass: 592.19
• IUPAC Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
• SMILES: CCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.Cl.Cl
• InChI: InChI=1S/C28H33ClN6O2.2ClH/c1-3-9-34-10-12-35(13-11-34)21-14-18(2)26-23(16-21)32-27(33-26)25-22(7-8-30-28(25)37)31-17-24(36)19-5-4-6-20(29)15-19;;/h4-8,14-16,24,36H,3,9-13,17H2,1-2H3,(H,32,33)(H2,30,31,37);2*1H/t24-;;/m1../s1
• InChIKey: KJNGJHBIHUKCAB-PPLJNSMQSA-N
• XLogP: 5.40
• TPSA: 100.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?

The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride (CID 161204717) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride.

What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?

The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride is CCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.Cl.Cl.

What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?

The InChIKey is KJNGJHBIHUKCAB-PPLJNSMQSA-N. The full InChI is InChI=1S/C28H33ClN6O2.2ClH/c1-3-9-34-10-12-35(13-11-34)21-14-18(2)26-23(16-21)32-27(33-26)25-22(7-8-30-28(25)37)31-17-24(36)19-5-4-6-20(29)15-19;;/h4-8,14-16,24,36H,3,9-13,17H2,1-2H3,(H,32,33)(H2,30,31,37);2*1H/t24-;;/m1../s1.

What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride has a molecular weight of 593.99 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride is sourced from PubChem (CID 161204717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).