methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C57H66F2N6O11 — CID 159406585

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O5.C28H32FN3O6/c1-16-8-10-21-23(32(16)29(36)38-4)11-12-24-26(21)31-28(27(35)22-15-19(30)9-13-25(22)37-3)33(24)20-7-5-6-18(14-20)17(2)34;1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h9,11-13,15-16,18,20,27,35H,5-8,10,14H2,1-4H3;8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)/t16-,18+,20+,27-;15-,16+,18+,25+/m00/s1
InChIKeyLOAOBIHDGILMJA-OQDOBNHGSA-N
MW1049.18 g/mol
LogP10.48
Rot. Bonds10

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 159406585) has the molecular formula C57H66F2N6O11 and a molecular weight of 1049.18 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID159406585
Molecular FormulaC57H66F2N6O11
Molecular Weight1049.18 g/mol
Exact Mass1048.48
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O5.C28H32FN3O6/c1-16-8-10-21-23(32(16)29(36)38-4)11-12-24-26(21)31-28(27(35)22-15-19(30)9-13-25(22)37-3)33(24)20-7-5-6-18(14-20)17(2)34;1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h9,11-13,15-16,18,20,27,35H,5-8,10,14H2,1-4H3;8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)/t16-,18+,20+,27-;15-,16+,18+,25+/m00/s1
InChIKeyLOAOBIHDGILMJA-OQDOBNHGSA-N
XLogP10.48
TPSA208.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.18
LogP ≤ 510.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Pocenbrodib
CID 138472434
US11292791, Example 463
CID 138472436
trans-(1R,3R)-3-[(7S)-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138472657
US11292791, Example 424
CID 138478861
US11292791, Example 428
CID 138478864
US11292791, Example 449
CID 138478925
US11292791, Example 414
CID 138478927
US11292791, Example 482
CID 138479231
US11292791, Example 464
CID 138479256
US11292791, Example 432
CID 146704342
US11292791, Example 427
CID 146981463
US11292791, Example 481
CID 147412431

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 159406585) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LOAOBIHDGILMJA-OQDOBNHGSA-N. The full InChI is InChI=1S/C29H34FN3O5.C28H32FN3O6/c1-16-8-10-21-23(32(16)29(36)38-4)11-12-24-26(21)31-28(27(35)22-15-19(30)9-13-25(22)37-3)33(24)20-7-5-6-18(14-20)17(2)34;1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h9,11-13,15-16,18,20,27,35H,5-8,10,14H2,1-4H3;8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)/t16-,18+,20+,27-;15-,16+,18+,25+/m00/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1049.18 g/mol, XLogP of 10.48, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159406585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).