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

C26H28F3N5O4 — CID 174212128

IUPACtrans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cc(C(F)(F)F)cnn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C26H28F3N5O4/c1-14-6-7-19-20(33(14)25(37)38-2)8-9-21-23(19)31-22(12-17-11-16(13-30-32-17)26(27,28)29)34(21)18-5-3-4-15(10-18)24(35)36/h8-9,11,13-15,18H,3-7,10,12H2,1-2H3,(H,35,36)/t14?,15-,18-/m1/s1
InChIKeyKGEAMZOZRXMTNH-QTLYGJNZSA-N
MW531.54 g/mol
LogP5.16
Rot. Bonds4

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

trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174212128) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID174212128
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Nametrans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cc(C(F)(F)F)cnn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C26H28F3N5O4/c1-14-6-7-19-20(33(14)25(37)38-2)8-9-21-23(19)31-22(12-17-11-16(13-30-32-17)26(27,28)29)34(21)18-5-3-4-15(10-18)24(35)36/h8-9,11,13-15,18H,3-7,10,12H2,1-2H3,(H,35,36)/t14?,15-,18-/m1/s1
InChIKeyKGEAMZOZRXMTNH-QTLYGJNZSA-N
XLogP5.16
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174212128) is trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]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-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4cc(C(F)(F)F)cnn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.
What is the InChIKey of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KGEAMZOZRXMTNH-QTLYGJNZSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-14-6-7-19-20(33(14)25(37)38-2)8-9-21-23(19)31-22(12-17-11-16(13-30-32-17)26(27,28)29)34(21)18-5-3-4-15(10-18)24(35)36/h8-9,11,13-15,18H,3-7,10,12H2,1-2H3,(H,35,36)/t14?,15-,18-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174212128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).