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

C31H38FN3O5 — CID 161295903

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC(C)C)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C31H38FN3O5/c1-17(2)40-27-14-10-21(32)16-24(27)29(37)30-33-28-23-11-9-18(3)34(31(38)39-5)25(23)12-13-26(28)35(30)22-8-6-7-20(15-22)19(4)36/h10,12-14,16-18,20,22,29,37H,6-9,11,15H2,1-5H3/t18-,20+,22+,29-/m0/s1
InChIKeyMHEGLLKHRHCPMO-DVSKTUOESA-N
MW551.66 g/mol
LogP6.27
Rot. Bonds6

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 161295903) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID161295903
Molecular FormulaC31H38FN3O5
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC(C)C)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C31H38FN3O5/c1-17(2)40-27-14-10-21(32)16-24(27)29(37)30-33-28-23-11-9-18(3)34(31(38)39-5)25(23)12-13-26(28)35(30)22-8-6-7-20(15-22)19(4)36/h10,12-14,16-18,20,22,29,37H,6-9,11,15H2,1-5H3/t18-,20+,22+,29-/m0/s1
InChIKeyMHEGLLKHRHCPMO-DVSKTUOESA-N
XLogP6.27
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate 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-propan-2-yloxyphenyl)-hydroxymethyl]-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-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 161295903) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-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-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-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-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC(C)C)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-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is MHEGLLKHRHCPMO-DVSKTUOESA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-17(2)40-27-14-10-21(32)16-24(27)29(37)30-33-28-23-11-9-18(3)34(31(38)39-5)25(23)12-13-26(28)35(30)22-8-6-7-20(15-22)19(4)36/h10,12-14,16-18,20,22,29,37H,6-9,11,15H2,1-5H3/t18-,20+,22+,29-/m0/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 6.27, 6 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-[(S)-(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 161295903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).