methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C77H91ClN18O10 — CID 164979794

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164979794) has the molecular formula C77H91ClN18O10 and a molecular weight of 1464.14 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164979794
• Molecular Formula: C77H91ClN18O10
• Molecular Weight: 1464.14 g/mol
• Exact Mass: 1462.69
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCc3ccncn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCOCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ncc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H29N7O4.C26H30ClN5O3.C24H32N6O3/c1-18-6-7-20-21(34(18)27(37)38-2)8-9-22-26(20)31-23(11-14-32-13-4-3-5-25(32)36)33(22)16-24(35)29-15-19-10-12-28-17-30-19;1-15-7-8-20-21(31(15)26(34)35-3)9-10-22-25(20)30-24(12-23-28-13-18(27)14-29-23)32(22)19-6-4-5-17(11-19)16(2)33;1-18-4-5-19-20(30(18)24(31)32-2)6-7-21-23(19)26-22(8-11-28-10-3-9-25-28)29(21)13-12-27-14-16-33-17-15-27/h3-5,8-10,12-13,17-18H,6-7,11,14-16H2,1-2H3,(H,29,35);9-10,13-15,17,19H,4-8,11-12H2,1-3H3;3,6-7,9-10,18H,4-5,8,11-17H2,1-2H3/t18-;15-,17+,19+;18-/m000/s1
• InChIKey: FHVPFBWOOGKMIH-BINZDDFISA-N
• XLogP: 10.47
• TPSA: 292.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.14
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164979794) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)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-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCc3ccncn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCOCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ncc(Cl)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]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is FHVPFBWOOGKMIH-BINZDDFISA-N. The full InChI is InChI=1S/C27H29N7O4.C26H30ClN5O3.C24H32N6O3/c1-18-6-7-20-21(34(18)27(37)38-2)8-9-22-26(20)31-23(11-14-32-13-4-3-5-25(32)36)33(22)16-24(35)29-15-19-10-12-28-17-30-19;1-15-7-8-20-21(31(15)26(34)35-3)9-10-22-25(20)30-24(12-23-28-13-18(27)14-29-23)32(22)19-6-4-5-17(11-19)16(2)33;1-18-4-5-19-20(30(18)24(31)32-2)6-7-21-23(19)26-22(8-11-28-10-3-9-25-28)29(21)13-12-27-14-16-33-17-15-27/h3-5,8-10,12-13,17-18H,6-7,11,14-16H2,1-2H3,(H,29,35);9-10,13-15,17,19H,4-8,11-12H2,1-3H3;3,6-7,9-10,18H,4-5,8,11-17H2,1-2H3/t18-;15-,17+,19+;18-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1464.14 g/mol, XLogP of 10.47, 17 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloropyrimidin-2-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164979794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).