2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

C31H44N4O5S — CID 67453807

About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 67453807) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 67453807
• Molecular Formula: C31H44N4O5S
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.30
• IUPAC Name: 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2c3ccccc3CCC2COCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C31H44N4O5S/c1-23-19-28(39-4)20-24(2)31(23)41(37,38)35-27(10-9-25-7-5-6-8-29(25)35)21-40-22-30(36)34-17-15-33(16-18-34)26-11-13-32(3)14-12-26/h5-8,19-20,26-27H,9-18,21-22H2,1-4H3
• InChIKey: UDEIQBPOHFPVPQ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 67453807) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2c3ccccc3CCC2COCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1.

What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is UDEIQBPOHFPVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5S/c1-23-19-28(39-4)20-24(2)31(23)41(37,38)35-27(10-9-25-7-5-6-8-29(25)35)21-40-22-30(36)34-17-15-33(16-18-34)26-11-13-32(3)14-12-26/h5-8,19-20,26-27H,9-18,21-22H2,1-4H3.

What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 584.78 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 67453807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).