11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid

C26H31N3O5S — CID 71248968

IUPAC11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC4(C(=O)O)CC1CC34C2)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H31N3O5S/c1-24(2,29(3)35(33,34)19-8-4-6-15-7-5-9-27-21(15)19)22(30)28-20-16-10-18-14-26(23(31)32)13-17(20)12-25(18,26)11-16/h4-9,16-18,20H,10-14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeySPGNNYJNFHDTAB-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.03
Rot. Bonds6

About 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid

11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid (PubChem CID 71248968) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid.

Molecular Properties

Compound Name11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid
PubChem CID71248968
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC4(C(=O)O)CC1CC34C2)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H31N3O5S/c1-24(2,29(3)35(33,34)19-8-4-6-15-7-5-9-27-21(15)19)22(30)28-20-16-10-18-14-26(23(31)32)13-17(20)12-25(18,26)11-16/h4-9,16-18,20H,10-14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeySPGNNYJNFHDTAB-UHFFFAOYSA-N
XLogP3.03
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid with MolForge

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Related Compounds

N-(2-adamantyl)-2-methyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 71246516
N-(2-adamantyl)-1-(quinolin-8-ylsulfonylamino)cyclopentane-1-carboxamide
CID 71247729
N-[3-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 71248984
N-(2-quinolin-8-ylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)benzamide
CID 156602199
1-(quinolin-8-ylsulfonylamino)cyclopentane-1-carboxylic acid
CID 71246696
N-(3-amino-2,2-dimethylpropyl)-N-methylquinoline-8-sulfonamide;hydrochloride
CID 119991402
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
methyl 2-methyl-2-(quinolin-8-ylsulfonylamino)propanoate
CID 71246852
1-(quinolin-8-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 11522844
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid
CID 10720765
3-[[2-methyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]adamantane-1-carboxamide
CID 90294234
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid
CID 68886387

Frequently Asked Questions

What is the IUPAC name of 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
The IUPAC name of 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid (CID 71248968) is 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid.
What is the SMILES notation for 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
The canonical SMILES for 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid is CN(C(C)(C)C(=O)NC1C2CC3CC4(C(=O)O)CC1CC34C2)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
The InChIKey is SPGNNYJNFHDTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-24(2,29(3)35(33,34)19-8-4-6-15-7-5-9-27-21(15)19)22(30)28-20-16-10-18-14-26(23(31)32)13-17(20)12-25(18,26)11-16/h4-9,16-18,20H,10-14H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid has a molecular weight of 497.62 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]propanoyl]amino]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid is sourced from PubChem (CID 71248968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).