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

C28H37F2N3O5 — CID 154593623

IUPAC3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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)CC4CCC(F)(F)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H37F2N3O5/c1-16-6-7-20-21(32(16)27(37)38-2)8-9-22-24(20)31-25(23(34)14-17-10-12-28(29,30)13-11-17)33(22)19-5-3-4-18(15-19)26(35)36/h8-9,16-19,23,34H,3-7,10-15H2,1-2H3,(H,35,36)/t16-,18?,19?,23?/m0/s1
InChIKeyDTXWNWCHLVHZDP-YFIJPLBFSA-N
MW533.62 g/mol
LogP6.01
Rot. Bonds5

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

3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593623) has the molecular formula C28H37F2N3O5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593623
Molecular FormulaC28H37F2N3O5
Molecular Weight533.62 g/mol
Exact Mass533.27
IUPAC Name3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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)CC4CCC(F)(F)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H37F2N3O5/c1-16-6-7-20-21(32(16)27(37)38-2)8-9-22-24(20)31-25(23(34)14-17-10-12-28(29,30)13-11-17)33(22)19-5-3-4-18(15-19)26(35)36/h8-9,16-19,23,34H,3-7,10-15H2,1-2H3,(H,35,36)/t16-,18?,19?,23?/m0/s1
InChIKeyDTXWNWCHLVHZDP-YFIJPLBFSA-N
XLogP6.01
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593623) is 3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-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)CC4CCC(F)(F)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DTXWNWCHLVHZDP-YFIJPLBFSA-N. The full InChI is InChI=1S/C28H37F2N3O5/c1-16-6-7-20-21(32(16)27(37)38-2)8-9-22-24(20)31-25(23(34)14-17-10-12-28(29,30)13-11-17)33(22)19-5-3-4-18(15-19)26(35)36/h8-9,16-19,23,34H,3-7,10-15H2,1-2H3,(H,35,36)/t16-,18?,19?,23?/m0/s1.
What are the key properties of 3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 533.62 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).