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

C29H33F2N3O4 — CID 165090033

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165090033) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165090033
• Molecular Formula: C29H33F2N3O4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.24
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccc(OC(F)F)cc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H33F2N3O4/c1-17-7-12-23-24(33(17)29(36)37-3)13-14-25-27(23)32-26(15-19-8-10-22(11-9-19)38-28(30)31)34(25)21-6-4-5-20(16-21)18(2)35/h8-11,13-14,17,20-21,28H,4-7,12,15-16H2,1-3H3/t17-,20+,21+/m0/s1
• InChIKey: OYZAELNHQHGENB-IOMROCGXSA-N
• XLogP: 6.46
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165090033) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccc(OC(F)F)cc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

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

The InChIKey is OYZAELNHQHGENB-IOMROCGXSA-N. The full InChI is InChI=1S/C29H33F2N3O4/c1-17-7-12-23-24(33(17)29(36)37-3)13-14-25-27(23)32-26(15-19-8-10-22(11-9-19)38-28(30)31)34(25)21-6-4-5-20(16-21)18(2)35/h8-11,13-14,17,20-21,28H,4-7,12,15-16H2,1-3H3/t17-,20+,21+/m0/s1.

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165090033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).