6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid

C28H36N4O6 — CID 166666284

IUPAC6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid
SMILESCc1nocc1C(=O)NC(C(=O)Nc1ccc2c(c1)N(C(=O)O)CC21CCOCC1)C1CCCCCCC1
InChIInChI=1S/C28H36N4O6/c1-18-21(16-38-31-18)25(33)30-24(19-7-5-3-2-4-6-8-19)26(34)29-20-9-10-22-23(15-20)32(27(35)36)17-28(22)11-13-37-14-12-28/h9-10,15-16,19,24H,2-8,11-14,17H2,1H3,(H,29,34)(H,30,33)(H,35,36)
InChIKeyUUVLWCFCMQGXHQ-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.63
Rot. Bonds5

About 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid

6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid (PubChem CID 166666284) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid
PubChem CID166666284
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid
SMILESCc1nocc1C(=O)NC(C(=O)Nc1ccc2c(c1)N(C(=O)O)CC21CCOCC1)C1CCCCCCC1
InChIInChI=1S/C28H36N4O6/c1-18-21(16-38-31-18)25(33)30-24(19-7-5-3-2-4-6-8-19)26(34)29-20-9-10-22-23(15-20)32(27(35)36)17-28(22)11-13-37-14-12-28/h9-10,15-16,19,24H,2-8,11-14,17H2,1H3,(H,29,34)(H,30,33)(H,35,36)
InChIKeyUUVLWCFCMQGXHQ-UHFFFAOYSA-N
XLogP4.63
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 137363195
3-methyl-N-[1-(3-methylcyclopentyl)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 146524352
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 156904253
N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620895
N-[1-cyclohexyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(difluoromethyl)-5-methylpyrazole-3-carboxamide
CID 146524617
N-[1-cyclooctyl-2-[[6-(oxan-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-methylfuran-3-carboxamide
CID 154937093
2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide
CID 163904447
N-[(1S)-1-cycloheptyl-2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 162362493
N-[1-cyclohexyl-2-[[2-methyl-2-(methylcarbamoyl)-1,3-dihydroinden-5-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 178008200
N-[(1S)-1-cycloheptyl-2-[4-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]phenyl]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 175449327
N-[1-cyclohexyl-2-[[2-methyl-2-(methylcarbamoyl)-1,3-dihydroinden-5-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide;ethane
CID 178008199
2-cyclooctyl-2-[(5-methyl-2-pyridinyl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
CID 146524592

Frequently Asked Questions

What is the IUPAC name of 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid?
The IUPAC name of 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid (CID 166666284) is 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid.
What is the SMILES notation for 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid?
The canonical SMILES for 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid is Cc1nocc1C(=O)NC(C(=O)Nc1ccc2c(c1)N(C(=O)O)CC21CCOCC1)C1CCCCCCC1.
What is the InChIKey of 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid?
The InChIKey is UUVLWCFCMQGXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-18-21(16-38-31-18)25(33)30-24(19-7-5-3-2-4-6-8-19)26(34)29-20-9-10-22-23(15-20)32(27(35)36)17-28(22)11-13-37-14-12-28/h9-10,15-16,19,24H,2-8,11-14,17H2,1H3,(H,29,34)(H,30,33)(H,35,36).
What are the key properties of 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid?
6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid is sourced from PubChem (CID 166666284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).