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

C27H33N7O2 — CID 164950620

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

methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164950620) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164950620
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCc3ccccn3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H33N7O2/c1-20-7-8-22-23(34(20)27(35)36-2)9-10-24-26(22)31-25(12-18-32-17-5-14-30-32)33(24)19-16-28-15-11-21-6-3-4-13-29-21/h3-6,9-10,13-14,17,20,28H,7-8,11-12,15-16,18-19H2,1-2H3/t20-/m0/s1
• InChIKey: XLAJEKKXDDIDRV-FQEVSTJZSA-N
• XLogP: 3.61
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164950620) is methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCc3ccccn3)c2CC[C@@H]1C.

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

The InChIKey is XLAJEKKXDDIDRV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-20-7-8-22-23(34(20)27(35)36-2)9-10-24-26(22)31-25(12-18-32-17-5-14-30-32)33(24)19-16-28-15-11-21-6-3-4-13-29-21/h3-6,9-10,13-14,17,20,28H,7-8,11-12,15-16,18-19H2,1-2H3/t20-/m0/s1.

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

methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 487.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164950620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).