methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C26H32N4O4S — CID 154978960

About methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 154978960) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 154978960
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCCS(=O)(=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C26H32N4O4S/c1-19-9-10-21-22(30(19)26(31)34-2)11-12-23-25(21)27-24(17-20-7-4-3-5-8-20)29(23)15-14-28-13-6-16-35(32,33)18-28/h3-5,7-8,11-12,19H,6,9-10,13-18H2,1-2H3/t19-/m0/s1
• InChIKey: XKHZOMPFQKNSLC-IBGZPJMESA-N
• XLogP: 3.61
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 154978960) is methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCCS(=O)(=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is XKHZOMPFQKNSLC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19-9-10-21-22(30(19)26(31)34-2)11-12-23-25(21)27-24(17-20-7-4-3-5-8-20)29(23)15-14-28-13-6-16-35(32,33)18-28/h3-5,7-8,11-12,19H,6,9-10,13-18H2,1-2H3/t19-/m0/s1.

What are the key properties of methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 154978960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).