methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C79H98N16O10 — CID 164993576

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164993576) has the molecular formula C79H98N16O10 and a molecular weight of 1431.75 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164993576
• Molecular Formula: C79H98N16O10
• Molecular Weight: 1431.75 g/mol
• Exact Mass: 1430.77
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)C3CCOCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccc5nccnc54)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3[C@H]3CCC[C@H](O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H32N6O3.C26H36N6O3.C25H30N4O4/c1-17-7-8-21-23(33(17)28(36)37-3)9-10-24-26(21)31-25(16-32-14-11-22-27(32)30-13-12-29-22)34(24)20-6-4-5-19(15-20)18(2)35;1-19-5-6-21-22(32(19)26(33)34-3)7-8-23-25(21)28-24(9-14-30-13-4-12-27-30)31(23)16-15-29(2)20-10-17-35-18-11-20;1-16-9-10-19-20(28(16)25(32)33-2)11-12-21-24(19)26-22(15-27-13-4-3-8-23(27)31)29(21)17-6-5-7-18(30)14-17/h9-14,17,19-20H,4-8,15-16H2,1-3H3;4,7-8,12-13,19-20H,5-6,9-11,14-18H2,1-3H3;3-4,8,11-13,16-18,30H,5-7,9-10,14-15H2,1-2H3/t17-,19+,20+;19-;16-,17-,18-/m000/s1
• InChIKey: HFIZISQOMNEKLS-ZDRPJVIZSA-N
• XLogP: 12.18
• TPSA: 262.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.75
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164993576) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-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-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)C3CCOCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccc5nccnc54)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3[C@H]3CCC[C@H](O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is HFIZISQOMNEKLS-ZDRPJVIZSA-N. The full InChI is InChI=1S/C28H32N6O3.C26H36N6O3.C25H30N4O4/c1-17-7-8-21-23(33(17)28(36)37-3)9-10-24-26(21)31-25(16-32-14-11-22-27(32)30-13-12-29-22)34(24)20-6-4-5-19(15-20)18(2)35;1-19-5-6-21-22(32(19)26(33)34-3)7-8-23-25(21)28-24(9-14-30-13-4-12-27-30)31(23)16-15-29(2)20-10-17-35-18-11-20;1-16-9-10-19-20(28(16)25(32)33-2)11-12-21-24(19)26-22(15-27-13-4-3-8-23(27)31)29(21)17-6-5-7-18(30)14-17/h9-14,17,19-20H,4-8,15-16H2,1-3H3;4,7-8,12-13,19-20H,5-6,9-11,14-18H2,1-3H3;3-4,8,11-13,16-18,30H,5-7,9-10,14-15H2,1-2H3/t17-,19+,20+;19-;16-,17-,18-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1431.75 g/mol, XLogP of 12.18, 14 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3S)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164993576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).