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

C28H35N3O2 — CID 165078439

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

methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165078439) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165078439
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H](C)C3CCCCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H35N3O2/c1-19-14-15-23-24(30(19)28(32)33-3)16-17-25-27(23)29-26(18-21-10-6-4-7-11-21)31(25)20(2)22-12-8-5-9-13-22/h4,6-7,10-11,16-17,19-20,22H,5,8-9,12-15,18H2,1-3H3/t19-,20+/m0/s1
• InChIKey: RQMUWYKRGWNKMV-VQTJNVASSA-N
• XLogP: 6.68
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165078439) is methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H](C)C3CCCCC3)c2CC[C@@H]1C.

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

The InChIKey is RQMUWYKRGWNKMV-VQTJNVASSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-19-14-15-23-24(30(19)28(32)33-3)16-17-25-27(23)29-26(18-21-10-6-4-7-11-21)31(25)20(2)22-12-8-5-9-13-22/h4,6-7,10-11,16-17,19-20,22H,5,8-9,12-15,18H2,1-3H3/t19-,20+/m0/s1.

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

methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165078439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).