methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C78H102N14O9 — CID 164987168

About methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164987168) has the molecular formula C78H102N14O9 and a molecular weight of 1379.76 g/mol. Its IUPAC name is methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164987168
• Molecular Formula: C78H102N14O9
• Molecular Weight: 1379.76 g/mol
• Exact Mass: 1378.80
• IUPAC Name: methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(C[C@H]4CCCC[C@@H]4O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCNC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H39N3O4.C26H35N7O3.C24H28N4O2/c1-17-11-12-22-23(30(17)28(34)35-3)13-14-24-27(22)29-26(16-20-7-4-5-10-25(20)33)31(24)21-9-6-8-19(15-21)18(2)32;1-18-5-6-21-22(33(18)26(35)36-3)7-8-23-25(21)29-24(10-14-31-12-4-11-27-31)32(23)16-15-30-13-9-20(17-30)28-19(2)34;1-16-8-9-19-20(27(16)24(29)30-2)10-11-21-23(19)26-22(14-17-6-4-3-5-7-17)28(21)18-12-13-25-15-18/h13-14,17,19-21,25,33H,4-12,15-16H2,1-3H3;4,7-8,11-12,18,20H,5-6,9-10,13-17H2,1-3H3,(H,28,34);3-7,10-11,16,18,25H,8-9,12-15H2,1-2H3/t17-,19+,20+,21+,25-;18-,20-;16-,18+/m000/s1
• InChIKey: GIERLSTXMXYQSV-MSYYQLKDSA-N
• XLogP: 12.02
• TPSA: 241.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.76
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164987168) is methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(C[C@H]4CCCC[C@@H]4O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCNC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is GIERLSTXMXYQSV-MSYYQLKDSA-N. The full InChI is InChI=1S/C28H39N3O4.C26H35N7O3.C24H28N4O2/c1-17-11-12-22-23(30(17)28(34)35-3)13-14-24-27(22)29-26(16-20-7-4-5-10-25(20)33)31(24)21-9-6-8-19(15-21)18(2)32;1-18-5-6-21-22(33(18)26(35)36-3)7-8-23-25(21)29-24(10-14-31-12-4-11-27-31)32(23)16-15-30-13-9-20(17-30)28-19(2)34;1-16-8-9-19-20(27(16)24(29)30-2)10-11-21-23(19)26-22(14-17-6-4-3-5-7-17)28(21)18-12-13-25-15-18/h13-14,17,19-21,25,33H,4-12,15-16H2,1-3H3;4,7-8,11-12,18,20H,5-6,9-10,13-17H2,1-3H3,(H,28,34);3-7,10-11,16,18,25H,8-9,12-15H2,1-2H3/t17-,19+,20+,21+,25-;18-,20-;16-,18+/m000/s1.

What are the key properties of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1379.76 g/mol, XLogP of 12.02, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]ethyl]-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]-2-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164987168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).