3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid

C29H36N2O6S — CID 24966173

IUPAC3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(COc3ccc(C(=O)N4CCCC5CCCCC54)cc3)CC2)c1
InChIInChI=1S/C29H36N2O6S/c32-28(31-16-4-7-22-5-1-2-9-27(22)31)23-10-12-25(13-11-23)37-20-21-14-17-30(18-15-21)38(35,36)26-8-3-6-24(19-26)29(33)34/h3,6,8,10-13,19,21-22,27H,1-2,4-5,7,9,14-18,20H2,(H,33,34)
InChIKeyILUDTFPRJNEQNU-UHFFFAOYSA-N
MW540.68 g/mol
LogP4.66
Rot. Bonds7

About 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 24966173) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID24966173
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Name3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(COc3ccc(C(=O)N4CCCC5CCCCC54)cc3)CC2)c1
InChIInChI=1S/C29H36N2O6S/c32-28(31-16-4-7-22-5-1-2-9-27(22)31)23-10-12-25(13-11-23)37-20-21-14-17-30(18-15-21)38(35,36)26-8-3-6-24(19-26)29(33)34/h3,6,8,10-13,19,21-22,27H,1-2,4-5,7,9,14-18,20H2,(H,33,34)
InChIKeyILUDTFPRJNEQNU-UHFFFAOYSA-N
XLogP4.66
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

(2-cyclohexylpyrrolidin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 60534827
1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 110411301
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
(2R)-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370683
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid (CID 24966173) is 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(COc3ccc(C(=O)N4CCCC5CCCCC54)cc3)CC2)c1.
What is the InChIKey of 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is ILUDTFPRJNEQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S/c32-28(31-16-4-7-22-5-1-2-9-27(22)31)23-10-12-25(13-11-23)37-20-21-14-17-30(18-15-21)38(35,36)26-8-3-6-24(19-26)29(33)34/h3,6,8,10-13,19,21-22,27H,1-2,4-5,7,9,14-18,20H2,(H,33,34).
What are the key properties of 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 540.68 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]methyl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 24966173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).