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

C30H34FN3O6 — CID 146736432

IUPACtrans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-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)ccc4OC4CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H34FN3O6/c1-16-6-10-21-23(33(16)30(38)39-2)11-12-24-26(21)32-28(34(24)19-5-3-4-17(14-19)29(36)37)27(35)22-15-18(31)7-13-25(22)40-20-8-9-20/h7,11-13,15-17,19-20,27,35H,3-6,8-10,14H2,1-2H3,(H,36,37)/t16-,17+,19+,27-/m0/s1
InChIKeyRJGAUFFLIIPBSF-XSKOCVDCSA-N
MW551.62 g/mol
LogP5.52
Rot. Bonds6

About trans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-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-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 146736432) has the molecular formula C30H34FN3O6 and a molecular weight of 551.62 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-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-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID146736432
Molecular FormulaC30H34FN3O6
Molecular Weight551.62 g/mol
Exact Mass551.24
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-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)ccc4OC4CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H34FN3O6/c1-16-6-10-21-23(33(16)30(38)39-2)11-12-24-26(21)32-28(34(24)19-5-3-4-17(14-19)29(36)37)27(35)22-15-18(31)7-13-25(22)40-20-8-9-20/h7,11-13,15-17,19-20,27,35H,3-6,8-10,14H2,1-2H3,(H,36,37)/t16-,17+,19+,27-/m0/s1
InChIKeyRJGAUFFLIIPBSF-XSKOCVDCSA-N
XLogP5.52
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-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-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 146736432) is trans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-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 trans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-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-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-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)ccc4OC4CC4)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-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RJGAUFFLIIPBSF-XSKOCVDCSA-N. The full InChI is InChI=1S/C30H34FN3O6/c1-16-6-10-21-23(33(16)30(38)39-2)11-12-24-26(21)32-28(34(24)19-5-3-4-17(14-19)29(36)37)27(35)22-15-18(31)7-13-25(22)40-20-8-9-20/h7,11-13,15-17,19-20,27,35H,3-6,8-10,14H2,1-2H3,(H,36,37)/t16-,17+,19+,27-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-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-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-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 551.62 g/mol, XLogP of 5.52, 6 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-[(S)-(2-cyclopropyloxy-5-fluorophenyl)-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 146736432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).