methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C79H91F3N16O9 — CID 165058741

About methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165058741) has the molecular formula C79H91F3N16O9 and a molecular weight of 1465.69 g/mol. Its IUPAC name is methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165058741
• Molecular Formula: C79H91F3N16O9
• Molecular Weight: 1465.69 g/mol
• Exact Mass: 1464.71
• IUPAC Name: methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-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)NCc3cc(C)no3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(C(F)(F)F)nn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CC[C@@H]4CNC[C@H]43)c2CC[C@@H]1C
• InChI: InChI=1S/C27H30F3N5O3.C27H32N4O2.C25H29N7O4/c1-15-7-9-20-21(34(15)26(37)38-3)10-11-22-25(20)31-24(14-18-8-12-23(33-32-18)27(28,29)30)35(22)19-6-4-5-17(13-19)16(2)36;1-17-8-10-20-22(30(17)27(32)33-2)12-13-24-26(20)29-25(14-18-6-4-3-5-7-18)31(24)23-11-9-19-15-28-16-21(19)23;1-16-13-18(36-29-16)14-26-23(33)15-31-21-8-7-20-19(6-5-17(2)32(20)25(34)35-3)24(21)28-22(31)9-12-30-11-4-10-27-30/h8,10-12,15,17,19H,4-7,9,13-14H2,1-3H3;3-7,12-13,17,19,21,23,28H,8-11,14-16H2,1-2H3;4,7-8,10-11,13,17H,5-6,9,12,14-15H2,1-3H3,(H,26,33)/t15-,17+,19+;17-,19+,21+,23-;17-/m000/s1
• InChIKey: QVVMGHNGPZOWEA-LQKIOJHLSA-N
• XLogP: 13.36
• TPSA: 269.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.69
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165058741) is methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-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)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-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)NCc3cc(C)no3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(C(F)(F)F)nn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CC[C@@H]4CNC[C@H]43)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is QVVMGHNGPZOWEA-LQKIOJHLSA-N. The full InChI is InChI=1S/C27H30F3N5O3.C27H32N4O2.C25H29N7O4/c1-15-7-9-20-21(34(15)26(37)38-3)10-11-22-25(20)31-24(14-18-8-12-23(33-32-18)27(28,29)30)35(22)19-6-4-5-17(13-19)16(2)36;1-17-8-10-20-22(30(17)27(32)33-2)12-13-24-26(20)29-25(14-18-6-4-3-5-7-18)31(24)23-11-9-19-15-28-16-21(19)23;1-16-13-18(36-29-16)14-26-23(33)15-31-21-8-7-20-19(6-5-17(2)32(20)25(34)35-3)24(21)28-22(31)9-12-30-11-4-10-27-30/h8,10-12,15,17,19H,4-7,9,13-14H2,1-3H3;3-7,12-13,17,19,21,23,28H,8-11,14-16H2,1-2H3;4,7-8,10-11,13,17H,5-6,9,12,14-15H2,1-3H3,(H,26,33)/t15-,17+,19+;17-,19+,21+,23-;17-/m000/s1.

What are the key properties of methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1465.69 g/mol, XLogP of 13.36, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(3aS,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165058741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).