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

C28H33N3O6 — CID 154593620

IUPAC3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-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(OC)cc4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O6/c1-16-7-12-21-22(30(16)28(35)37-3)13-14-23-24(21)29-26(25(32)17-8-10-20(36-2)11-9-17)31(23)19-6-4-5-18(15-19)27(33)34/h8-11,13-14,16,18-19,25,32H,4-7,12,15H2,1-3H3,(H,33,34)/t16-,18?,19?,25?/m0/s1
InChIKeyOEOQBFZBBBRFIS-MTHZBPONSA-N
MW507.59 g/mol
LogP4.85
Rot. Bonds5

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

3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593620) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-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-[hydroxy-(4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593620
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-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(OC)cc4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O6/c1-16-7-12-21-22(30(16)28(35)37-3)13-14-23-24(21)29-26(25(32)17-8-10-20(36-2)11-9-17)31(23)19-6-4-5-18(15-19)27(33)34/h8-11,13-14,16,18-19,25,32H,4-7,12,15H2,1-3H3,(H,33,34)/t16-,18?,19?,25?/m0/s1
InChIKeyOEOQBFZBBBRFIS-MTHZBPONSA-N
XLogP4.85
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-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-[hydroxy-(4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593620) is 3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-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-[hydroxy-(4-methoxyphenyl)methyl]-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-[hydroxy-(4-methoxyphenyl)methyl]-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(OC)cc4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OEOQBFZBBBRFIS-MTHZBPONSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-16-7-12-21-22(30(16)28(35)37-3)13-14-23-24(21)29-26(25(32)17-8-10-20(36-2)11-9-17)31(23)19-6-4-5-18(15-19)27(33)34/h8-11,13-14,16,18-19,25,32H,4-7,12,15H2,1-3H3,(H,33,34)/t16-,18?,19?,25?/m0/s1.
What are the key properties of 3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[hydroxy-(4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).