3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid

C22H23N3O4 — CID 138472564

IUPAC3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid
SMILESCOC(=O)N1c2ccc3[nH]c(C(CC(=O)O)c4ccccc4)nc3c2CC[C@@H]1C
InChIInChI=1S/C22H23N3O4/c1-13-8-9-15-18(25(13)22(28)29-2)11-10-17-20(15)24-21(23-17)16(12-19(26)27)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,23,24)(H,26,27)/t13-,16?/m0/s1
InChIKeyBZMDQMYNJGDWIO-KNVGNIICSA-N
MW393.44 g/mol
LogP4.08
Rot. Bonds4

About 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid

3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid (PubChem CID 138472564) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid
PubChem CID138472564
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid
SMILESCOC(=O)N1c2ccc3[nH]c(C(CC(=O)O)c4ccccc4)nc3c2CC[C@@H]1C
InChIInChI=1S/C22H23N3O4/c1-13-8-9-15-18(25(13)22(28)29-2)11-10-17-20(15)24-21(23-17)16(12-19(26)27)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,23,24)(H,26,27)/t13-,16?/m0/s1
InChIKeyBZMDQMYNJGDWIO-KNVGNIICSA-N
XLogP4.08
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate
CID 164990141
methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479272
trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174210084
methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479153
3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
CID 174208683
(2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
CID 170942796
methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142546127
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
(2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
CID 164514152
(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710640
(1S)-3-[(7R)-2-[(R)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710643
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

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid (CID 138472564) is 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid is COC(=O)N1c2ccc3[nH]c(C(CC(=O)O)c4ccccc4)nc3c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid?
The InChIKey is BZMDQMYNJGDWIO-KNVGNIICSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-8-9-15-18(25(13)22(28)29-2)11-10-17-20(15)24-21(23-17)16(12-19(26)27)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,23,24)(H,26,27)/t13-,16?/m0/s1.
What are the key properties of 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid?
3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 138472564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).