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

C29H34FN3O7 — CID 155138052

About trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-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-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 155138052) has the molecular formula C29H34FN3O7 and a molecular weight of 555.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 155138052
• Molecular Formula: C29H34FN3O7
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.24
• IUPAC Name: trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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)c4c(OC)ccc(F)c4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H34FN3O7/c1-15-8-9-18-20(32(15)29(37)40-4)11-12-21-24(18)31-27(33(21)17-7-5-6-16(14-17)28(35)36)25(34)23-22(38-2)13-10-19(30)26(23)39-3/h10-13,15-17,25,34H,5-9,14H2,1-4H3,(H,35,36)/t15-,16+,17+,25-/m0/s1
• InChIKey: DJGKXQJOJGSFCC-MFCQHYBXSA-N
• XLogP: 5.00
• TPSA: 123.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 155138052) is trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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)c4c(OC)ccc(F)c4OC)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-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DJGKXQJOJGSFCC-MFCQHYBXSA-N. The full InChI is InChI=1S/C29H34FN3O7/c1-15-8-9-18-20(32(15)29(37)40-4)11-12-21-24(18)31-27(33(21)17-7-5-6-16(14-17)28(35)36)25(34)23-22(38-2)13-10-19(30)26(23)39-3/h10-13,15-17,25,34H,5-9,14H2,1-4H3,(H,35,36)/t15-,16+,17+,25-/m0/s1.

What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-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-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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 555.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(7S)-2-[(S)-(3-fluoro-2,6-dimethoxyphenyl)-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 155138052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).