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

C28H39N3O5 — CID 174206227

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

trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174206227) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174206227
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](C)OC4CCCCC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
• InChI: InChI=1S/C28H39N3O5/c1-17-12-13-22-23(30(17)28(34)35-3)14-15-24-25(22)29-26(18(2)36-21-10-5-4-6-11-21)31(24)20-9-7-8-19(16-20)27(32)33/h14-15,17-21H,4-13,16H2,1-3H3,(H,32,33)/t17?,18-,19-,20-/m1/s1
• InChIKey: RZSYDFQOGZBKKB-PDZGYPDUSA-N
• XLogP: 6.17
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-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-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174206227) is trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-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-[2-[(1R)-1-cyclohexyloxyethyl]-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-[2-[(1R)-1-cyclohexyloxyethyl]-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](C)OC4CCCCC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.

What is the InChIKey of trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is RZSYDFQOGZBKKB-PDZGYPDUSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-17-12-13-22-23(30(17)28(34)35-3)14-15-24-25(22)29-26(18(2)36-21-10-5-4-6-11-21)31(24)20-9-7-8-19(16-20)27(32)33/h14-15,17-21H,4-13,16H2,1-3H3,(H,32,33)/t17?,18-,19-,20-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 497.64 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174206227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).