2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid

C29H31N3O5 — CID 134528845

IUPAC2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C29H31N3O5/c1-17-6-2-3-7-22(17)26-24(27(37-31-26)18-10-11-18)16-36-21-14-19-12-13-20(15-21)32(19)29(35)30-25-9-5-4-8-23(25)28(33)34/h2-9,18-21H,10-16H2,1H3,(H,30,35)(H,33,34)
InChIKeyDHQJSERFQUVSKL-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.97
Rot. Bonds7

About 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid

2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid (PubChem CID 134528845) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
PubChem CID134528845
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C29H31N3O5/c1-17-6-2-3-7-22(17)26-24(27(37-31-26)18-10-11-18)16-36-21-14-19-12-13-20(15-21)32(19)29(35)30-25-9-5-4-8-23(25)28(33)34/h2-9,18-21H,10-16H2,1H3,(H,30,35)(H,33,34)
InChIKeyDHQJSERFQUVSKL-UHFFFAOYSA-N
XLogP5.97
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid
CID 134528874
6-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-3-carboxylic acid
CID 134528877
[2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate
CID 134528869
3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134528862
3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid
CID 134532967
methyl 1-[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate
CID 134528889
methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate
CID 118421767
2-[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 67984603
7-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 118421873
methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate
CID 134532983
5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid
CID 118421794
ethyl 1-[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 134528891

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid (CID 134528845) is 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid is Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?
The InChIKey is DHQJSERFQUVSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-17-6-2-3-7-22(17)26-24(27(37-31-26)18-10-11-18)16-36-21-14-19-12-13-20(15-21)32(19)29(35)30-25-9-5-4-8-23(25)28(33)34/h2-9,18-21H,10-16H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?
2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid has a molecular weight of 501.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid is sourced from PubChem (CID 134528845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).