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

C29H34FN3O6 — CID 155138211

IUPACtrans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@](C)(O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O6/c1-16-8-10-20-22(32(16)28(36)39-4)11-12-23-25(20)31-27(33(23)19-7-5-6-17(14-19)26(34)35)29(2,37)21-15-18(30)9-13-24(21)38-3/h9,11-13,15-17,19,37H,5-8,10,14H2,1-4H3,(H,34,35)/t16-,17+,19+,29+/m0/s1
InChIKeyXMSBWUBNMBZQML-YBTTVCSNSA-N
MW539.60 g/mol
LogP5.16
Rot. Bonds5

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

trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 155138211) has the molecular formula C29H34FN3O6 and a molecular weight of 539.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID155138211
Molecular FormulaC29H34FN3O6
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@](C)(O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O6/c1-16-8-10-20-22(32(16)28(36)39-4)11-12-23-25(20)31-27(33(23)19-7-5-6-17(14-19)26(34)35)29(2,37)21-15-18(30)9-13-24(21)38-3/h9,11-13,15-17,19,37H,5-8,10,14H2,1-4H3,(H,34,35)/t16-,17+,19+,29+/m0/s1
InChIKeyXMSBWUBNMBZQML-YBTTVCSNSA-N
XLogP5.16
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 155138211) is trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-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 trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-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@](C)(O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XMSBWUBNMBZQML-YBTTVCSNSA-N. The full InChI is InChI=1S/C29H34FN3O6/c1-16-8-10-20-22(32(16)28(36)39-4)11-12-23-25(20)31-27(33(23)19-7-5-6-17(14-19)26(34)35)29(2,37)21-15-18(30)9-13-24(21)38-3/h9,11-13,15-17,19,37H,5-8,10,14H2,1-4H3,(H,34,35)/t16-,17+,19+,29+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 539.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).