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

C27H32N4O4 — CID 174208686

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

trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174208686) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174208686
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(Nc4ccc(C)cc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
• InChI: InChI=1S/C27H32N4O4/c1-16-7-10-19(11-8-16)28-26-29-24-21-12-9-17(2)30(27(34)35-3)22(21)13-14-23(24)31(26)20-6-4-5-18(15-20)25(32)33/h7-8,10-11,13-14,17-18,20H,4-6,9,12,15H2,1-3H3,(H,28,29)(H,32,33)/t17?,18-,20-/m1/s1
• InChIKey: ZYXKYFZBMMBZJZ-PGDXBAMXSA-N
• XLogP: 5.81
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-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-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174208686) is trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-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-(4-methylanilino)-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-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccc(C)cc4)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-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is ZYXKYFZBMMBZJZ-PGDXBAMXSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-16-7-10-19(11-8-16)28-26-29-24-21-12-9-17(2)30(27(34)35-3)22(21)13-14-23(24)31(26)20-6-4-5-18(15-20)25(32)33/h7-8,10-11,13-14,17-18,20H,4-6,9,12,15H2,1-3H3,(H,28,29)(H,32,33)/t17?,18-,20-/m1/s1.

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

trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 5.81, 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-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174208686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).