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

C28H32FN3O6 — CID 174232382

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

trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174232382) has the molecular formula C28H32FN3O6 and a molecular weight of 525.58 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-hydroxymethyl]-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-[(R)-(3-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174232382
• Molecular Formula: C28H32FN3O6
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.23
• IUPAC Name: trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-hydroxymethyl]-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](O)c4cccc(F)c4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
• InChI: InChI=1S/C28H32FN3O6/c1-15-10-11-18-21(31(15)28(36)38-3)12-13-22-23(18)30-26(24(33)19-8-5-9-20(29)25(19)37-2)32(22)17-7-4-6-16(14-17)27(34)35/h5,8-9,12-13,15-17,24,33H,4,6-7,10-11,14H2,1-3H3,(H,34,35)/t15?,16-,17-,24-/m1/s1
• InChIKey: SCIMMMJJYJLDRH-HWCITYKXSA-N
• XLogP: 4.99
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-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-[2-[(R)-(3-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174232382) is trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-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-[2-[(R)-(3-fluoro-2-methoxyphenyl)-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-[2-[(R)-(3-fluoro-2-methoxyphenyl)-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)c4cccc(F)c4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.

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

The InChIKey is SCIMMMJJYJLDRH-HWCITYKXSA-N. The full InChI is InChI=1S/C28H32FN3O6/c1-15-10-11-18-21(31(15)28(36)38-3)12-13-22-23(18)30-26(24(33)19-8-5-9-20(29)25(19)37-2)32(22)17-7-4-6-16(14-17)27(34)35/h5,8-9,12-13,15-17,24,33H,4,6-7,10-11,14H2,1-3H3,(H,34,35)/t15?,16-,17-,24-/m1/s1.

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

trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-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 525.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-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 174232382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).