methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C23H28N6O4 — CID 138479568

About methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479568) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 138479568
• Molecular Formula: C23H28N6O4
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.22
• IUPAC Name: methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NC3COC3)c2CC[C@@H]1C
• InChI: InChI=1S/C23H28N6O4/c1-15-4-5-17-18(29(15)23(31)32-2)6-7-19-22(17)26-20(8-11-27-10-3-9-24-27)28(19)12-21(30)25-16-13-33-14-16/h3,6-7,9-10,15-16H,4-5,8,11-14H2,1-2H3,(H,25,30)/t15-/m0/s1
• InChIKey: MTQFFFHRRNJNOR-HNNXBMFYSA-N
• XLogP: 1.90
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479568) is methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NC3COC3)c2CC[C@@H]1C.

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

The InChIKey is MTQFFFHRRNJNOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-15-4-5-17-18(29(15)23(31)32-2)6-7-19-22(17)26-20(8-11-27-10-3-9-24-27)28(19)12-21(30)25-16-13-33-14-16/h3,6-7,9-10,15-16H,4-5,8,11-14H2,1-2H3,(H,25,30)/t15-/m0/s1.

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

methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 452.52 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).