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

C30H36FN3O6 — CID 147869215

IUPAC3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-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)c4cc(F)ccc4OC(C)C)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H36FN3O6/c1-16(2)40-25-13-9-19(31)15-22(25)27(35)28-32-26-21-10-8-17(3)33(30(38)39-4)23(21)11-12-24(26)34(28)20-7-5-6-18(14-20)29(36)37/h9,11-13,15-18,20,27,35H,5-8,10,14H2,1-4H3,(H,36,37)/t17-,18?,20?,27?/m0/s1
InChIKeyHYGYLJIDGVHEBB-BQMZSQGZSA-N
MW553.63 g/mol
LogP5.77
Rot. Bonds6

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

3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147869215) has the molecular formula C30H36FN3O6 and a molecular weight of 553.63 g/mol. Its IUPAC name is 3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-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-[(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID147869215
Molecular FormulaC30H36FN3O6
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC Name3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-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)c4cc(F)ccc4OC(C)C)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H36FN3O6/c1-16(2)40-25-13-9-19(31)15-22(25)27(35)28-32-26-21-10-8-17(3)33(30(38)39-4)23(21)11-12-24(26)34(28)20-7-5-6-18(14-20)29(36)37/h9,11-13,15-18,20,27,35H,5-8,10,14H2,1-4H3,(H,36,37)/t17-,18?,20?,27?/m0/s1
InChIKeyHYGYLJIDGVHEBB-BQMZSQGZSA-N
XLogP5.77
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-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-[(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147869215) is 3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-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-[(5-fluoro-2-propan-2-yloxyphenyl)-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-[(5-fluoro-2-propan-2-yloxyphenyl)-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)c4cc(F)ccc4OC(C)C)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HYGYLJIDGVHEBB-BQMZSQGZSA-N. The full InChI is InChI=1S/C30H36FN3O6/c1-16(2)40-25-13-9-19(31)15-22(25)27(35)28-32-26-21-10-8-17(3)33(30(38)39-4)23(21)11-12-24(26)34(28)20-7-5-6-18(14-20)29(36)37/h9,11-13,15-18,20,27,35H,5-8,10,14H2,1-4H3,(H,36,37)/t17-,18?,20?,27?/m0/s1.
What are the key properties of 3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-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 553.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(5-fluoro-2-propan-2-yloxyphenyl)-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 147869215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).