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

C23H29N7O2 — CID 138479290

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

methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479290) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 138479290
• Molecular Formula: C23H29N7O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.24
• IUPAC Name: methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCC#N)c2CC[C@@H]1C
• InChI: InChI=1S/C23H29N7O2/c1-17-5-6-18-19(30(17)23(31)32-2)7-8-20-22(18)27-21(9-15-28-14-4-12-26-28)29(20)16-13-25-11-3-10-24/h4,7-8,12,14,17,25H,3,5-6,9,11,13,15-16H2,1-2H3/t17-/m0/s1
• InChIKey: ONGBRRVLTVXBMS-KRWDZBQOSA-N
• XLogP: 2.89
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.89
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)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479290) is methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCC#N)c2CC[C@@H]1C.

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

The InChIKey is ONGBRRVLTVXBMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-17-5-6-18-19(30(17)23(31)32-2)7-8-20-22(18)27-21(9-15-28-14-4-12-26-28)29(20)16-13-25-11-3-10-24/h4,7-8,12,14,17,25H,3,5-6,9,11,13,15-16H2,1-2H3/t17-/m0/s1.

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

methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[2-(2-cyanoethylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).