2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid

C28H28Cl2N2O5 — CID 130388695

IUPAC2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
SMILESC[C@H]1C[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]1[C@]2(O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C28H28Cl2N2O5/c1-14-9-17-11-18(12-20(14)28(17,35)23-10-16(27(33)34)7-8-31-23)36-13-19-25(32-37-26(19)15-5-6-15)24-21(29)3-2-4-22(24)30/h2-4,7-8,10,14-15,17-18,20,35H,5-6,9,11-13H2,1H3,(H,33,34)/t14-,17+,18+,20+,28-/m0/s1
InChIKeyXWPHDPXCUDWXTF-GLEUFPFDSA-N
MW543.45 g/mol
LogP6.46
Rot. Bonds7

About 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid

2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid (PubChem CID 130388695) has the molecular formula C28H28Cl2N2O5 and a molecular weight of 543.45 g/mol. Its IUPAC name is 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
PubChem CID130388695
Molecular FormulaC28H28Cl2N2O5
Molecular Weight543.45 g/mol
Exact Mass542.14
IUPAC Name2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
SMILESC[C@H]1C[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]1[C@]2(O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C28H28Cl2N2O5/c1-14-9-17-11-18(12-20(14)28(17,35)23-10-16(27(33)34)7-8-31-23)36-13-19-25(32-37-26(19)15-5-6-15)24-21(29)3-2-4-22(24)30/h2-4,7-8,10,14-15,17-18,20,35H,5-6,9,11-13H2,1H3,(H,33,34)/t14-,17+,18+,20+,28-/m0/s1
InChIKeyXWPHDPXCUDWXTF-GLEUFPFDSA-N
XLogP6.46
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
CID 140726431
4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
CID 130388860
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
2-[(1R,3S,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-1,3-benzothiazole-6-carbonitrile
CID 130388812
(1R,5S)-3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-pyridin-2-ylbicyclo[3.2.1]octan-8-ol
CID 121425248
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
(1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol
CID 121411100
3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile
CID 140726472
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol
CID 160699284
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol
CID 142738977
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 155297907

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid (CID 130388695) is 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid is C[C@H]1C[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]1[C@]2(O)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?
The InChIKey is XWPHDPXCUDWXTF-GLEUFPFDSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5/c1-14-9-17-11-18(12-20(14)28(17,35)23-10-16(27(33)34)7-8-31-23)36-13-19-25(32-37-26(19)15-5-6-15)24-21(29)3-2-4-22(24)30/h2-4,7-8,10,14-15,17-18,20,35H,5-6,9,11-13H2,1H3,(H,33,34)/t14-,17+,18+,20+,28-/m0/s1.
What are the key properties of 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?
2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid has a molecular weight of 543.45 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 130388695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).