3-[(7S)-2-[(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 138479256

IUPAC3-[(7S)-2-[(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
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4c(OC)ccc(F)c4OC)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=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
InChIKeyDJGKXQJOJGSFCC-KTCOMTGGSA-N
MW555.60 g/mol
LogP5.00
Rot. Bonds6

About 3-[(7S)-2-[(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

3-[(7S)-2-[(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 138479256) has the molecular formula C29H34FN3O7 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[(7S)-2-[(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 Name3-[(7S)-2-[(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 CID138479256
Molecular FormulaC29H34FN3O7
Molecular Weight555.60 g/mol
Exact Mass555.24
IUPAC Name3-[(7S)-2-[(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
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4c(OC)ccc(F)c4OC)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=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
InChIKeyDJGKXQJOJGSFCC-KTCOMTGGSA-N
XLogP5.00
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(7S)-2-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(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 3-[(7S)-2-[(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 138479256) is 3-[(7S)-2-[(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 3-[(7S)-2-[(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 3-[(7S)-2-[(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(O)c4c(OC)ccc(F)c4OC)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(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-KTCOMTGGSA-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 3-[(7S)-2-[(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?
3-[(7S)-2-[(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 3-[(7S)-2-[(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 138479256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).