methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C82H102N14O10 — CID 165109453

About methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165109453) has the molecular formula C82H102N14O10 and a molecular weight of 1443.81 g/mol. Its IUPAC name is methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165109453
• Molecular Formula: C82H102N14O10
• Molecular Weight: 1443.81 g/mol
• Exact Mass: 1442.79
• IUPAC Name: methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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)NCC3(O)CCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CC[C@H]4CNC[C@H]43)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC(C)C)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H38N4O4.C27H32N4O2.C25H32N6O4/c1-18(2)38-24-13-21(16-31-17-24)14-28-32-29-25-10-9-19(3)33(30(36)37-5)26(25)11-12-27(29)34(28)23-8-6-7-22(15-23)20(4)35;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;1-17-5-6-18-19(31(17)24(33)35-2)7-8-20-23(18)28-21(9-14-29-13-4-12-27-29)30(20)15-22(32)26-16-25(34)10-3-11-25/h11-13,16-19,22-23H,6-10,14-15H2,1-5H3;3-7,12-13,17,19,21,23,28H,8-11,14-16H2,1-2H3;4,7-8,12-13,17,34H,3,5-6,9-11,14-16H2,1-2H3,(H,26,32)/t19-,22+,23+;17-,19-,21+,23-;17-/m000/s1
• InChIKey: ZRVSQNFRDQYVJV-DBMYLCJLSA-N
• XLogP: 13.16
• TPSA: 260.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.81
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165109453) is methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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)NCC3(O)CCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CC[C@H]4CNC[C@H]43)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC(C)C)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is ZRVSQNFRDQYVJV-DBMYLCJLSA-N. The full InChI is InChI=1S/C30H38N4O4.C27H32N4O2.C25H32N6O4/c1-18(2)38-24-13-21(16-31-17-24)14-28-32-29-25-10-9-19(3)33(30(36)37-5)26(25)11-12-27(29)34(28)23-8-6-7-22(15-23)20(4)35;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;1-17-5-6-18-19(31(17)24(33)35-2)7-8-20-23(18)28-21(9-14-29-13-4-12-27-29)30(20)15-22(32)26-16-25(34)10-3-11-25/h11-13,16-19,22-23H,6-10,14-15H2,1-5H3;3-7,12-13,17,19,21,23,28H,8-11,14-16H2,1-2H3;4,7-8,12-13,17,34H,3,5-6,9-11,14-16H2,1-2H3,(H,26,32)/t19-,22+,23+;17-,19-,21+,23-;17-/m000/s1.

What are the key properties of methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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 1443.81 g/mol, XLogP of 13.16, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(3aS,4S,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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(1-hydroxycyclobutyl)methylamino]-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 165109453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).