methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C78H94F2N14O10 — CID 164961425

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164961425) has the molecular formula C78H94F2N14O10 and a molecular weight of 1425.69 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)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]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164961425
• Molecular Formula: C78H94F2N14O10
• Molecular Weight: 1425.69 g/mol
• Exact Mass: 1424.72
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNC3COC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(F)F)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(N)=O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H32F2N4O4.C27H32N4O3.C23H30N6O3/c1-16-10-11-21-22(33(16)28(36)37-3)12-13-23-26(21)32-24(15-19-7-5-9-25(31-19)38-27(29)30)34(23)20-8-4-6-18(14-20)17(2)35;1-17-8-13-21-22(30(17)27(33)34-2)14-15-23-25(21)29-24(16-18-6-4-3-5-7-18)31(23)20-11-9-19(10-12-20)26(28)32;1-16-4-5-18-19(29(16)23(30)31-2)6-7-20-22(18)26-21(8-12-27-11-3-9-25-27)28(20)13-10-24-17-14-32-15-17/h5,7,9,12-13,16,18,20,27H,4,6,8,10-11,14-15H2,1-3H3;3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H2,28,32);3,6-7,9,11,16-17,24H,4-5,8,10,12-15H2,1-2H3/t16-,18+,20+;17-,19?,20?;16-/m000/s1
• InChIKey: BWXCCIPPSOFZGH-GIZPDCDJSA-N
• XLogP: 12.97
• TPSA: 263.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.69
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	2
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-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)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]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164961425) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)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]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)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]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNC3COC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(F)F)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(N)=O)CC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is BWXCCIPPSOFZGH-GIZPDCDJSA-N. The full InChI is InChI=1S/C28H32F2N4O4.C27H32N4O3.C23H30N6O3/c1-16-10-11-21-22(33(16)28(36)37-3)12-13-23-26(21)32-24(15-19-7-5-9-25(31-19)38-27(29)30)34(23)20-8-4-6-18(14-20)17(2)35;1-17-8-13-21-22(30(17)27(33)34-2)14-15-23-25(21)29-24(16-18-6-4-3-5-7-18)31(23)20-11-9-19(10-12-20)26(28)32;1-16-4-5-18-19(29(16)23(30)31-2)6-7-20-22(18)26-21(8-12-27-11-3-9-25-27)28(20)13-10-24-17-14-32-15-17/h5,7,9,12-13,16,18,20,27H,4,6,8,10-11,14-15H2,1-3H3;3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H2,28,32);3,6-7,9,11,16-17,24H,4-5,8,10,12-15H2,1-2H3/t16-,18+,20+;17-,19?,20?;16-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1425.69 g/mol, XLogP of 12.97, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164961425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).