methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C23H29N5O4S — CID 138479223

About methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479223) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 138479223
• Molecular Formula: C23H29N5O4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.19
• IUPAC Name: methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C23H29N5O4S/c1-15(13-26-11-4-10-24-26)22-25-21-18-6-5-16(2)27(23(29)32-3)19(18)7-8-20(21)28(22)17-9-12-33(30,31)14-17/h4,7-8,10-11,15-17H,5-6,9,12-14H2,1-3H3/t15?,16-,17?/m0/s1
• InChIKey: BZHMMDCGNGAACS-CGZBRXJRSA-N
• XLogP: 3.30
• TPSA: 99.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479223) is methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C.

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

The InChIKey is BZHMMDCGNGAACS-CGZBRXJRSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-15(13-26-11-4-10-24-26)22-25-21-18-6-5-16(2)27(23(29)32-3)19(18)7-8-20(21)28(22)17-9-12-33(30,31)14-17/h4,7-8,10-11,15-17H,5-6,9,12-14H2,1-3H3/t15?,16-,17?/m0/s1.

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

methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-(1,1-dioxothiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).