methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C81H99N17O9 — CID 164993312

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-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-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164993312) has the molecular formula C81H99N17O9 and a molecular weight of 1454.79 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-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-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164993312
• Molecular Formula: C81H99N17O9
• Molecular Weight: 1454.79 g/mol
• Exact Mass: 1453.78
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccn(C)n3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H](C)C3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC5CC5)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H35N5O4.C27H34N4O2.C25H30N8O3/c1-17-7-10-23-24(33(17)29(36)37-3)11-12-25-28(23)32-26(34(25)21-6-4-5-19(13-21)18(2)35)14-20-15-30-16-27(31-20)38-22-8-9-22;1-18-9-10-22-23(30(18)27(32)33-3)11-12-24-26(22)29-25(17-20-7-5-4-6-8-20)31(24)19(2)21-13-15-28-16-14-21;1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)28-22(10-14-31-12-4-11-27-31)32(21)16-23(34)26-15-18-9-13-30(2)29-18/h11-12,15-17,19,21-22H,4-10,13-14H2,1-3H3;4-8,11-12,18-19,21,28H,9-10,13-17H2,1-3H3;4,7-9,11-13,17H,5-6,10,14-16H2,1-3H3,(H,26,34)/t17-,19+,21+;18-,19-;17-/m000/s1
• InChIKey: HEGOEZXXTNNBMR-STDLWBNDSA-N
• XLogP: 12.71
• TPSA: 270.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.79
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-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-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164993312) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-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-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-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-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3ccn(C)n3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H](C)C3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC5CC5)n4)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-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is HEGOEZXXTNNBMR-STDLWBNDSA-N. The full InChI is InChI=1S/C29H35N5O4.C27H34N4O2.C25H30N8O3/c1-17-7-10-23-24(33(17)29(36)37-3)11-12-25-28(23)32-26(34(25)21-6-4-5-19(13-21)18(2)35)14-20-15-30-16-27(31-20)38-22-8-9-22;1-18-9-10-22-23(30(18)27(32)33-3)11-12-24-26(22)29-25(17-20-7-5-4-6-8-20)31(24)19(2)21-13-15-28-16-14-21;1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)28-22(10-14-31-12-4-11-27-31)32(21)16-23(34)26-15-18-9-13-30(2)29-18/h11-12,15-17,19,21-22H,4-10,13-14H2,1-3H3;4-8,11-12,18-19,21,28H,9-10,13-17H2,1-3H3;4,7-9,11-13,17H,5-6,10,14-16H2,1-3H3,(H,26,34)/t17-,19+,21+;18-,19-;17-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-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-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1454.79 g/mol, XLogP of 12.71, 17 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(6-cyclopropyloxypyrazin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1S)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164993312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).