methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C30H36FN3O5 — CID 164989989

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@@](C)(O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H36FN3O5/c1-17-9-11-22-24(33(17)29(36)39-5)12-13-25-27(22)32-28(34(25)21-8-6-7-19(15-21)18(2)35)30(3,37)23-16-20(31)10-14-26(23)38-4/h10,12-14,16-17,19,21,37H,6-9,11,15H2,1-5H3/t17-,19+,21+,30-/m0/s1
InChIKeyMSIKXUCOPXQMOK-YZYRRMFMSA-N
MW537.63 g/mol
LogP5.67
Rot. Bonds5

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164989989) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID164989989
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@@](C)(O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H36FN3O5/c1-17-9-11-22-24(33(17)29(36)39-5)12-13-25-27(22)32-28(34(25)21-8-6-7-19(15-21)18(2)35)30(3,37)23-16-20(31)10-14-26(23)38-4/h10,12-14,16-17,19,21,37H,6-9,11,15H2,1-5H3/t17-,19+,21+,30-/m0/s1
InChIKeyMSIKXUCOPXQMOK-YZYRRMFMSA-N
XLogP5.67
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164989989) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-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)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@](C)(O)c4cc(F)ccc4OC)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-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is MSIKXUCOPXQMOK-YZYRRMFMSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-17-9-11-22-24(33(17)29(36)39-5)12-13-25-27(22)32-28(34(25)21-8-6-7-19(15-21)18(2)35)30(3,37)23-16-20(31)10-14-26(23)38-4/h10,12-14,16-17,19,21,37H,6-9,11,15H2,1-5H3/t17-,19+,21+,30-/m0/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 537.63 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164989989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).