4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid

C26H28N2O5 — CID 20738217

IUPAC4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid
SMILESCC(C)CC(=O)N1CC(Oc2ccc3ncccc3c2)CC1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H28N2O5/c1-17(2)12-25(29)28-15-23(33-22-9-10-24-19(13-22)4-3-11-27-24)14-20(28)16-32-21-7-5-18(6-8-21)26(30)31/h3-11,13,17,20,23H,12,14-16H2,1-2H3,(H,30,31)
InChIKeyAAQVLKWWEFGMJN-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.41
Rot. Bonds8

About 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid

4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 20738217) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID20738217
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid
SMILESCC(C)CC(=O)N1CC(Oc2ccc3ncccc3c2)CC1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H28N2O5/c1-17(2)12-25(29)28-15-23(33-22-9-10-24-19(13-22)4-3-11-27-24)14-20(28)16-32-21-7-5-18(6-8-21)26(30)31/h3-11,13,17,20,23H,12,14-16H2,1-2H3,(H,30,31)
InChIKeyAAQVLKWWEFGMJN-UHFFFAOYSA-N
XLogP4.41
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 58804697
4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 142036250
3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
CID 58804706
ethane;quinoline-6-carboxylic acid
CID 91364452
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 58533384
4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207213
[(2S,4S)-4-pyridin-3-yloxy-1-(quinoline-6-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198913
4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207212
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
4-quinolin-6-yloxycyclohexan-1-amine
CID 83719875
[3-(2-methylpropyl)pyrrolidin-1-yl]-[5-(quinolin-6-yloxymethyl)-1,2-oxazol-3-yl]methanone
CID 56757571

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid (CID 20738217) is 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid is CC(C)CC(=O)N1CC(Oc2ccc3ncccc3c2)CC1COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is AAQVLKWWEFGMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17(2)12-25(29)28-15-23(33-22-9-10-24-19(13-22)4-3-11-27-24)14-20(28)16-32-21-7-5-18(6-8-21)26(30)31/h3-11,13,17,20,23H,12,14-16H2,1-2H3,(H,30,31).
What are the key properties of 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 448.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 20738217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).