methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C83H99N15O10 — CID 165029955

About methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165029955) has the molecular formula C83H99N15O10 and a molecular weight of 1466.80 g/mol. Its IUPAC name is methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-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-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165029955
• Molecular Formula: C83H99N15O10
• Molecular Weight: 1466.80 g/mol
• Exact Mass: 1465.77
• IUPAC Name: methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](C(N)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CN4CCc5ccccc5C4=O)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/C31H36N4O4.C27H32N4O2.C25H31N7O4/c1-19-11-12-25-26(34(19)31(38)39-3)13-14-27-29(25)32-28(35(27)23-9-6-8-22(17-23)20(2)36)18-33-16-15-21-7-4-5-10-24(21)30(33)37;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;1-16-4-5-18-19(32(16)25(35)36-2)6-7-20-23(18)28-21(9-13-30-11-3-10-27-30)31(20)15-22(33)29-12-8-17(14-29)24(26)34/h4-5,7,10,13-14,19,22-23H,6,8-9,11-12,15-18H2,1-3H3;3-7,12-13,17,19,21,23,28H,8-11,14-16H2,1-2H3;3,6-7,10-11,16-17H,4-5,8-9,12-15H2,1-2H3,(H2,26,34)/t19-,22+,23+;17-,19-,21+,23+;16-,17-/m000/s1
• InChIKey: MMNXKZSDLUGSOR-JVFOPTJFSA-N
• XLogP: 11.88
• TPSA: 272.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.80
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-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-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165029955) is methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-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-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-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-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](C(N)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CN4CCc5ccccc5C4=O)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,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is MMNXKZSDLUGSOR-JVFOPTJFSA-N. The full InChI is InChI=1S/C31H36N4O4.C27H32N4O2.C25H31N7O4/c1-19-11-12-25-26(34(19)31(38)39-3)13-14-27-29(25)32-28(35(27)23-9-6-8-22(17-23)20(2)36)18-33-16-15-21-7-4-5-10-24(21)30(33)37;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;1-16-4-5-18-19(32(16)25(35)36-2)6-7-20-23(18)28-21(9-13-30-11-3-10-27-30)31(20)15-22(33)29-12-8-17(14-29)24(26)34/h4-5,7,10,13-14,19,22-23H,6,8-9,11-12,15-18H2,1-3H3;3-7,12-13,17,19,21,23,28H,8-11,14-16H2,1-2H3;3,6-7,10-11,16-17H,4-5,8-9,12-15H2,1-2H3,(H2,26,34)/t19-,22+,23+;17-,19-,21+,23+;16-,17-/m000/s1.

What are the key properties of methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1466.80 g/mol, XLogP of 11.88, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(3aS,4R,6aR)-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-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165029955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).