cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C83H100N16O9 — CID 164978232

About cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164978232) has the molecular formula C83H100N16O9 and a molecular weight of 1465.82 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164978232
• Molecular Formula: C83H100N16O9
• Molecular Weight: 1465.82 g/mol
• Exact Mass: 1464.79
• IUPAC Name: cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3[C@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ncccn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cnc5c(n4)CCCC5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H37N5O3.C28H33N3O4.C25H30N8O2/c1-18-11-12-23-26(34(18)30(37)38-3)13-14-27-29(23)33-28(35(27)22-8-6-7-20(15-22)19(2)36)16-21-17-31-24-9-4-5-10-25(24)32-21;1-18-11-13-22-23(30(18)28(34)35-2)14-15-24-26(22)29-25(16-12-19-7-4-3-5-8-19)31(24)21-10-6-9-20(17-21)27(32)33;1-18-5-6-19-20(33(18)25(34)35-2)7-8-21-24(19)30-23(9-15-31-14-4-12-29-31)32(21)16-13-26-17-22-27-10-3-11-28-22/h13-14,17-18,20,22H,4-12,15-16H2,1-3H3;3-5,7-8,14-15,18,20-21H,6,9-13,16-17H2,1-2H3,(H,32,33);3-4,7-8,10-12,14,18,26H,5-6,9,13,15-17H2,1-2H3/t18-,20+,22+;18-,20+,21-;18-/m000/s1
• InChIKey: FCFDJQBYNNJFSC-WERQVZSWSA-N
• XLogP: 14.03
• TPSA: 277.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.82
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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 cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164978232) is cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3[C@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ncccn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cnc5c(n4)CCCC5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is FCFDJQBYNNJFSC-WERQVZSWSA-N. The full InChI is InChI=1S/C30H37N5O3.C28H33N3O4.C25H30N8O2/c1-18-11-12-23-26(34(18)30(37)38-3)13-14-27-29(23)33-28(35(27)22-8-6-7-20(15-22)19(2)36)16-21-17-31-24-9-4-5-10-25(24)32-21;1-18-11-13-22-23(30(18)28(34)35-2)14-15-24-26(22)29-25(16-12-19-7-4-3-5-8-19)31(24)21-10-6-9-20(17-21)27(32)33;1-18-5-6-19-20(33(18)25(34)35-2)7-8-21-24(19)30-23(9-15-31-14-4-12-29-31)32(21)16-13-26-17-22-27-10-3-11-28-22/h13-14,17-18,20,22H,4-12,15-16H2,1-3H3;3-5,7-8,14-15,18,20-21H,6,9-13,16-17H2,1-2H3,(H,32,33);3-4,7-8,10-12,14,18,26H,5-6,9,13,15-17H2,1-2H3/t18-,20+,22+;18-,20+,21-;18-/m000/s1.

What are the key properties of cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1465.82 g/mol, XLogP of 14.03, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(pyrimidin-2-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164978232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).