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

C28H32FN3O5 — CID 138478927

IUPAC3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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)c4ccc(C)c(F)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-15-7-9-17(14-21(15)29)25(33)26-30-24-20-10-8-16(2)31(28(36)37-3)22(20)11-12-23(24)32(26)19-6-4-5-18(13-19)27(34)35/h7,9,11-12,14,16,18-19,25,33H,4-6,8,10,13H2,1-3H3,(H,34,35)/t16-,18?,19?,25?/m0/s1
InChIKeyLZDQOYFBIASSKS-MTHZBPONSA-N
MW509.58 g/mol
LogP5.29
Rot. Bonds4

About 3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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-4-methylphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138478927) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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-4-methylphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138478927
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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)c4ccc(C)c(F)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-15-7-9-17(14-21(15)29)25(33)26-30-24-20-10-8-16(2)31(28(36)37-3)22(20)11-12-23(24)32(26)19-6-4-5-18(13-19)27(34)35/h7,9,11-12,14,16,18-19,25,33H,4-6,8,10,13H2,1-3H3,(H,34,35)/t16-,18?,19?,25?/m0/s1
InChIKeyLZDQOYFBIASSKS-MTHZBPONSA-N
XLogP5.29
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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-4-methylphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138478927) is 3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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-4-methylphenyl)-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-4-methylphenyl)-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)c4ccc(C)c(F)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LZDQOYFBIASSKS-MTHZBPONSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-15-7-9-17(14-21(15)29)25(33)26-30-24-20-10-8-16(2)31(28(36)37-3)22(20)11-12-23(24)32(26)19-6-4-5-18(13-19)27(34)35/h7,9,11-12,14,16,18-19,25,33H,4-6,8,10,13H2,1-3H3,(H,34,35)/t16-,18?,19?,25?/m0/s1.
What are the key properties of 3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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-4-methylphenyl)-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 509.58 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(3-fluoro-4-methylphenyl)-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 138478927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).