3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one

C31H31ClN6O3 — CID 10438014

About 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one

3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one (PubChem CID 10438014) has the molecular formula C31H31ClN6O3 and a molecular weight of 571.08 g/mol. Its IUPAC name is 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one
• PubChem CID: 10438014
• Molecular Formula: C31H31ClN6O3
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.21
• IUPAC Name: 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one
• SMILES: CC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)[nH]c5ccccc5c4=O)[nH]c3c2)CC1
• InChI: InChI=1S/C31H31ClN6O3/c1-18-14-22(38-12-10-37(11-13-38)19(2)39)16-25-28(18)36-31(35-25)27-29(41)23-8-3-4-9-24(23)34-30(27)33-17-26(40)20-6-5-7-21(32)15-20/h3-9,14-16,26,40H,10-13,17H2,1-2H3,(H,35,36)(H2,33,34,41)/t26-/m1/s1
• InChIKey: YIXNCMJLJHTOCI-AREMUKBSSA-N
• XLogP: 4.85
• TPSA: 117.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one (CID 10438014) is 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one.

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

The canonical SMILES for 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one is CC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)[nH]c5ccccc5c4=O)[nH]c3c2)CC1.

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

The InChIKey is YIXNCMJLJHTOCI-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31ClN6O3/c1-18-14-22(38-12-10-37(11-13-38)19(2)39)16-25-28(18)36-31(35-25)27-29(41)23-8-3-4-9-24(23)34-30(27)33-17-26(40)20-6-5-7-21(32)15-20/h3-9,14-16,26,40H,10-13,17H2,1-2H3,(H,35,36)(H2,33,34,41)/t26-/m1/s1.

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

3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one has a molecular weight of 571.08 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-quinolin-4-one is sourced from PubChem (CID 10438014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).