methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C78H93F2N17O10 — CID 164980395

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164980395) has the molecular formula C78H93F2N17O10 and a molecular weight of 1466.71 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-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-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164980395
• Molecular Formula: C78H93F2N17O10
• Molecular Weight: 1466.71 g/mol
• Exact Mass: 1465.73
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ncco3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC(F)F)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H32F2N4O4.C26H34N6O2.C24H27N7O4/c1-16-7-8-22-23(33(16)28(36)37-3)9-10-24-26(22)32-25(12-18-11-21(15-31-14-18)38-27(29)30)34(24)20-6-4-5-19(13-20)17(2)35;1-18-4-5-20-21(31(18)25(33)34-2)6-7-22-24(20)29-23(10-15-30-14-3-13-28-30)32(22)19-8-11-26(12-9-19)16-27-17-26;1-16-4-5-17-18(31(16)24(33)34-2)6-7-19-23(17)28-20(8-12-29-11-3-9-27-29)30(19)15-21(32)26-14-22-25-10-13-35-22/h9-11,14-16,19-20,27H,4-8,12-13H2,1-3H3;3,6-7,13-14,18-19,27H,4-5,8-12,15-17H2,1-2H3;3,6-7,9-11,13,16H,4-5,8,12,14-15H2,1-2H3,(H,26,32)/t16-,19+,20+;18-;16-/m000/s1
• InChIKey: FJZBXTGIAWXINX-YDOPAFCGSA-N
• XLogP: 12.63
• TPSA: 284.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.71
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	2
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]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-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-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164980395) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-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-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-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-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ncco3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC(F)F)c4)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-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is FJZBXTGIAWXINX-YDOPAFCGSA-N. The full InChI is InChI=1S/C28H32F2N4O4.C26H34N6O2.C24H27N7O4/c1-16-7-8-22-23(33(16)28(36)37-3)9-10-24-26(22)32-25(12-18-11-21(15-31-14-18)38-27(29)30)34(24)20-6-4-5-19(13-20)17(2)35;1-18-4-5-20-21(31(18)25(33)34-2)6-7-22-24(20)29-23(10-15-30-14-3-13-28-30)32(22)19-8-11-26(12-9-19)16-27-17-26;1-16-4-5-17-18(31(16)24(33)34-2)6-7-19-23(17)28-20(8-12-29-11-3-9-27-29)30(19)15-21(32)26-14-22-25-10-13-35-22/h9-11,14-16,19-20,27H,4-8,12-13H2,1-3H3;3,6-7,13-14,18-19,27H,4-5,8-12,15-17H2,1-2H3;3,6-7,9-11,13,16H,4-5,8,12,14-15H2,1-2H3,(H,26,32)/t16-,19+,20+;18-;16-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1466.71 g/mol, XLogP of 12.63, 17 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164980395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).