2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid

C26H29N3O5 — CID 174211132

IUPAC2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4C(=O)O)n3C3CCOCC3)c2CCC1C
InChIInChI=1S/C26H29N3O5/c1-16-7-8-20-21(28(16)26(32)33-2)9-10-22-24(20)27-23(29(22)18-11-13-34-14-12-18)15-17-5-3-4-6-19(17)25(30)31/h3-6,9-10,16,18H,7-8,11-15H2,1-2H3,(H,30,31)
InChIKeyUVEOBUBXHKXSCD-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.58
Rot. Bonds4

About 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid

2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid (PubChem CID 174211132) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid
PubChem CID174211132
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4C(=O)O)n3C3CCOCC3)c2CCC1C
InChIInChI=1S/C26H29N3O5/c1-16-7-8-20-21(28(16)26(32)33-2)9-10-22-24(20)27-23(29(22)18-11-13-34-14-12-18)15-17-5-3-4-6-19(17)25(30)31/h3-6,9-10,16,18H,7-8,11-15H2,1-2H3,(H,30,31)
InChIKeyUVEOBUBXHKXSCD-UHFFFAOYSA-N
XLogP4.58
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid
CID 138479446
methyl (7S)-7-methyl-3-(oxan-4-yl)-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479673
methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479153
methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142546276
trans-(1R,3R)-3-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174211228
methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 165110223
methyl (7S)-2-benzyl-7-methyl-3-[(2R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 164514079
methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 176983491
methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142545880
cis-(1S,4S)-4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 138472716
methyl (7S)-3-cyclohexyl-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 174213434
4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 154593616

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid?
The IUPAC name of 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid (CID 174211132) is 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid is COC(=O)N1c2ccc3c(nc(Cc4ccccc4C(=O)O)n3C3CCOCC3)c2CCC1C.
What is the InChIKey of 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid?
The InChIKey is UVEOBUBXHKXSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16-7-8-20-21(28(16)26(32)33-2)9-10-22-24(20)27-23(29(22)18-11-13-34-14-12-18)15-17-5-3-4-6-19(17)25(30)31/h3-6,9-10,16,18H,7-8,11-15H2,1-2H3,(H,30,31).
What are the key properties of 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid?
2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid has a molecular weight of 463.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methoxycarbonyl-7-methyl-3-(oxan-4-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174211132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).