methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C82H107N13O10 — CID 164954874

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164954874) has the molecular formula C82H107N13O10 and a molecular weight of 1434.84 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164954874
• Molecular Formula: C82H107N13O10
• Molecular Weight: 1434.84 g/mol
• Exact Mass: 1433.83
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCC(=O)N3CCCC3)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)n3CC3CCNCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H36N6O4.C28H39N3O4.C26H32N4O2/c1-20-8-9-21-22(34(20)28(37)38-2)10-11-23-27(21)30-24(12-17-32-14-4-3-7-25(32)35)33(23)18-13-29-19-26(36)31-15-5-6-16-31;1-17-11-12-22-23(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;1-18-8-9-21-22(30(18)26(31)32-2)10-11-23-25(21)28-24(16-19-6-4-3-5-7-19)29(23)17-20-12-14-27-15-13-20/h3-4,7,10-11,14,20,29H,5-6,8-9,12-13,15-19H2,1-2H3;13-14,17,19-21,25,33H,4-12,15-16H2,1-3H3;3-7,10-11,18,20,27H,8-9,12-17H2,1-2H3/t20-;17-,19+,20-,21+,25+;18-/m000/s1
• InChIKey: BARPJSNPSQNVLJ-IHGYNBHLSA-N
• XLogP: 12.45
• TPSA: 245.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.84
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164954874) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-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-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCC(=O)N3CCCC3)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)n3CC3CCNCC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is BARPJSNPSQNVLJ-IHGYNBHLSA-N. The full InChI is InChI=1S/C28H36N6O4.C28H39N3O4.C26H32N4O2/c1-20-8-9-21-22(34(20)28(37)38-2)10-11-23-27(21)30-24(12-17-32-14-4-3-7-25(32)35)33(23)18-13-29-19-26(36)31-15-5-6-16-31;1-17-11-12-22-23(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;1-18-8-9-21-22(30(18)26(31)32-2)10-11-23-25(21)28-24(16-19-6-4-3-5-7-19)29(23)17-20-12-14-27-15-13-20/h3-4,7,10-11,14,20,29H,5-6,8-9,12-13,15-19H2,1-2H3;13-14,17,19-21,25,33H,4-12,15-16H2,1-3H3;3-7,10-11,18,20,27H,8-9,12-17H2,1-2H3/t20-;17-,19+,20-,21+,25+;18-/m000/s1.

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1434.84 g/mol, XLogP of 12.45, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164954874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).