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

C29H34FN3O4 — CID 149235900

IUPACtrans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(CCc4ccc(C)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O4/c1-17-7-9-19(15-23(17)30)10-14-26-31-27-22-11-8-18(2)32(29(36)37-3)24(22)12-13-25(27)33(26)21-6-4-5-20(16-21)28(34)35/h7,9,12-13,15,18,20-21H,4-6,8,10-11,14,16H2,1-3H3,(H,34,35)/t18-,20+,21+/m0/s1
InChIKeyXLFHGPRFLYCNQC-CEWLAPEOSA-N
MW507.61 g/mol
LogP5.99
Rot. Bonds5

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

trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 149235900) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID149235900
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(CCc4ccc(C)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O4/c1-17-7-9-19(15-23(17)30)10-14-26-31-27-22-11-8-18(2)32(29(36)37-3)24(22)12-13-25(27)33(26)21-6-4-5-20(16-21)28(34)35/h7,9,12-13,15,18,20-21H,4-6,8,10-11,14,16H2,1-3H3,(H,34,35)/t18-,20+,21+/m0/s1
InChIKeyXLFHGPRFLYCNQC-CEWLAPEOSA-N
XLogP5.99
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-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 trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 149235900) is trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-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 trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(CCc4ccc(C)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XLFHGPRFLYCNQC-CEWLAPEOSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-17-7-9-19(15-23(17)30)10-14-26-31-27-22-11-8-18(2)32(29(36)37-3)24(22)12-13-25(27)33(26)21-6-4-5-20(16-21)28(34)35/h7,9,12-13,15,18,20-21H,4-6,8,10-11,14,16H2,1-3H3,(H,34,35)/t18-,20+,21+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 507.61 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[2-(3-fluoro-4-methylphenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 149235900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).