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

C28H32FN3O5 — CID 147412431

IUPACtrans-(1R,3R)-3-[(7S)-2-[(3-fluoro-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(Cc4ccc(OC)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-16-7-9-20-22(31(16)28(35)37-3)10-11-23-26(20)30-25(14-17-8-12-24(36-2)21(29)13-17)32(23)19-6-4-5-18(15-19)27(33)34/h8,10-13,16,18-19H,4-7,9,14-15H2,1-3H3,(H,33,34)/t16-,18+,19+/m0/s1
InChIKeyDQWDHPIXKZVJPR-QXAKKESOSA-N
MW509.58 g/mol
LogP5.50
Rot. Bonds5

About trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-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-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147412431) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-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 Nametrans-(1R,3R)-3-[(7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID147412431
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(3-fluoro-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(Cc4ccc(OC)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-16-7-9-20-22(31(16)28(35)37-3)10-11-23-26(20)30-25(14-17-8-12-24(36-2)21(29)13-17)32(23)19-6-4-5-18(15-19)27(33)34/h8,10-13,16,18-19H,4-7,9,14-15H2,1-3H3,(H,33,34)/t16-,18+,19+/m0/s1
InChIKeyDQWDHPIXKZVJPR-QXAKKESOSA-N
XLogP5.50
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-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-[(3-fluoro-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 trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147412431) is trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-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 trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-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 trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-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(Cc4ccc(OC)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-[(3-fluoro-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 DQWDHPIXKZVJPR-QXAKKESOSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-16-7-9-20-22(31(16)28(35)37-3)10-11-23-26(20)30-25(14-17-8-12-24(36-2)21(29)13-17)32(23)19-6-4-5-18(15-19)27(33)34/h8,10-13,16,18-19H,4-7,9,14-15H2,1-3H3,(H,33,34)/t16-,18+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-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-[(3-fluoro-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 509.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(3-fluoro-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 147412431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).