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

C30H34FN3O6 — CID 138479231

IUPAC3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-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)ccc4OC4CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H34FN3O6/c1-16-6-10-21-23(33(16)30(38)39-2)11-12-24-26(21)32-28(34(24)19-5-3-4-17(14-19)29(36)37)27(35)22-15-18(31)7-13-25(22)40-20-8-9-20/h7,11-13,15-17,19-20,27,35H,3-6,8-10,14H2,1-2H3,(H,36,37)/t16-,17?,19?,27?/m0/s1
InChIKeyRJGAUFFLIIPBSF-BUVJPRTLSA-N
MW551.62 g/mol
LogP5.52
Rot. Bonds6

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

3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479231) has the molecular formula C30H34FN3O6 and a molecular weight of 551.62 g/mol. Its IUPAC name is 3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-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-[(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138479231
Molecular FormulaC30H34FN3O6
Molecular Weight551.62 g/mol
Exact Mass551.24
IUPAC Name3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-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)ccc4OC4CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H34FN3O6/c1-16-6-10-21-23(33(16)30(38)39-2)11-12-24-26(21)32-28(34(24)19-5-3-4-17(14-19)29(36)37)27(35)22-15-18(31)7-13-25(22)40-20-8-9-20/h7,11-13,15-17,19-20,27,35H,3-6,8-10,14H2,1-2H3,(H,36,37)/t16-,17?,19?,27?/m0/s1
InChIKeyRJGAUFFLIIPBSF-BUVJPRTLSA-N
XLogP5.52
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-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-[(2-cyclopropyloxy-5-fluorophenyl)-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-[(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479231) is 3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-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-[(2-cyclopropyloxy-5-fluorophenyl)-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-[(2-cyclopropyloxy-5-fluorophenyl)-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)ccc4OC4CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RJGAUFFLIIPBSF-BUVJPRTLSA-N. The full InChI is InChI=1S/C30H34FN3O6/c1-16-6-10-21-23(33(16)30(38)39-2)11-12-24-26(21)32-28(34(24)19-5-3-4-17(14-19)29(36)37)27(35)22-15-18(31)7-13-25(22)40-20-8-9-20/h7,11-13,15-17,19-20,27,35H,3-6,8-10,14H2,1-2H3,(H,36,37)/t16-,17?,19?,27?/m0/s1.
What are the key properties of 3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-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 551.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(2-cyclopropyloxy-5-fluorophenyl)-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 138479231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).