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

C26H29FN4O4 — CID 147335205

IUPACtrans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc(F)cc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H29FN4O4/c1-15-6-11-20-21(30(15)26(34)35-2)12-13-22-23(20)29-25(28-18-9-7-17(27)8-10-18)31(22)19-5-3-4-16(14-19)24(32)33/h7-10,12-13,15-16,19H,3-6,11,14H2,1-2H3,(H,28,29)(H,32,33)/t15-,16+,19+/m0/s1
InChIKeyDCKUPNAWUDOWMC-FRQCXROJSA-N
MW480.54 g/mol
LogP5.64
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-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-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147335205) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-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-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID147335205
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc(F)cc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H29FN4O4/c1-15-6-11-20-21(30(15)26(34)35-2)12-13-22-23(20)29-25(28-18-9-7-17(27)8-10-18)31(22)19-5-3-4-16(14-19)24(32)33/h7-10,12-13,15-16,19H,3-6,11,14H2,1-2H3,(H,28,29)(H,32,33)/t15-,16+,19+/m0/s1
InChIKeyDCKUPNAWUDOWMC-FRQCXROJSA-N
XLogP5.64
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-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-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147335205) is trans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccc(F)cc4)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-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DCKUPNAWUDOWMC-FRQCXROJSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-15-6-11-20-21(30(15)26(34)35-2)12-13-22-23(20)29-25(28-18-9-7-17(27)8-10-18)31(22)19-5-3-4-16(14-19)24(32)33/h7-10,12-13,15-16,19H,3-6,11,14H2,1-2H3,(H,28,29)(H,32,33)/t15-,16+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-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-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-(4-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147335205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).