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

C79H99N15O9 — CID 164970623

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-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-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164970623) has the molecular formula C79H99N15O9 and a molecular weight of 1402.76 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164970623
• Molecular Formula: C79H99N15O9
• Molecular Weight: 1402.76 g/mol
• Exact Mass: 1401.78
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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)N3CCC(CO)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCNC[C@@H]3C)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cnc(C)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H33N5O3.C26H34N6O4.C26H32N4O2/c1-16-14-29-20(15-28-16)13-25-30-26-22-9-8-17(2)31(27(34)35-4)23(22)10-11-24(26)32(25)21-7-5-6-19(12-21)18(3)33;1-18-4-5-20-21(32(18)26(35)36-2)6-7-22-25(20)28-23(10-15-30-12-3-11-27-30)31(22)16-24(34)29-13-8-19(17-33)9-14-29;1-17-16-27-14-13-21(17)30-23-12-11-22-20(10-9-18(2)29(22)26(31)32-3)25(23)28-24(30)15-19-7-5-4-6-8-19/h10-11,14-15,17,19,21H,5-9,12-13H2,1-4H3;3,6-7,11-12,18-19,33H,4-5,8-10,13-17H2,1-2H3;4-8,11-12,17-18,21,27H,9-10,13-16H2,1-3H3/t17-,19+,21+;18-;17-,18-,21+/m000/s1
• InChIKey: DBPVCXLNVSMNRV-WXZDESOQSA-N
• XLogP: 12.27
• TPSA: 255.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.76
LogP ≤ 5	12.27
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]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164970623) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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)N3CCC(CO)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCNC[C@@H]3C)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cnc(C)cn4)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]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is DBPVCXLNVSMNRV-WXZDESOQSA-N. The full InChI is InChI=1S/C27H33N5O3.C26H34N6O4.C26H32N4O2/c1-16-14-29-20(15-28-16)13-25-30-26-22-9-8-17(2)31(27(34)35-4)23(22)10-11-24(26)32(25)21-7-5-6-19(12-21)18(3)33;1-18-4-5-20-21(32(18)26(35)36-2)6-7-22-25(20)28-23(10-15-30-12-3-11-27-30)31(22)16-24(34)29-13-8-19(17-33)9-14-29;1-17-16-27-14-13-21(17)30-23-12-11-22-20(10-9-18(2)29(22)26(31)32-3)25(23)28-24(30)15-19-7-5-4-6-8-19/h10-11,14-15,17,19,21H,5-9,12-13H2,1-4H3;3,6-7,11-12,18-19,33H,4-5,8-10,13-17H2,1-2H3;4-8,11-12,17-18,21,27H,9-10,13-16H2,1-3H3/t17-,19+,21+;18-;17-,18-,21+/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-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-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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 1402.76 g/mol, XLogP of 12.27, 13 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]-7-methyl-2-[(5-methylpyrazin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3S,4R)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-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 164970623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).