6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid

C26H25Cl2N3O4 — CID 139345586

IUPAC6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1ccc(C(=O)O)cn1
InChIInChI=1S/C26H25Cl2N3O4/c1-13-17-9-16(31(13)22-8-7-15(11-29-22)26(32)33)10-21(17)34-12-18-24(30-35-25(18)14-5-6-14)23-19(27)3-2-4-20(23)28/h2-4,7-8,11,13-14,16-17,21H,5-6,9-10,12H2,1H3,(H,32,33)/t13-,16+,17+,21-/m1/s1
InChIKeyQZRGSPITJWYVRG-UKHRCAFHSA-N
MW514.41 g/mol
LogP6.19
Rot. Bonds7

About 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid

6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid (PubChem CID 139345586) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
PubChem CID139345586
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1ccc(C(=O)O)cn1
InChIInChI=1S/C26H25Cl2N3O4/c1-13-17-9-16(31(13)22-8-7-15(11-29-22)26(32)33)10-21(17)34-12-18-24(30-35-25(18)14-5-6-14)23-19(27)3-2-4-20(23)28/h2-4,7-8,11,13-14,16-17,21H,5-6,9-10,12H2,1H3,(H,32,33)/t13-,16+,17+,21-/m1/s1
InChIKeyQZRGSPITJWYVRG-UKHRCAFHSA-N
XLogP6.19
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid (CID 139345586) is 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid is C[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?
The InChIKey is QZRGSPITJWYVRG-UKHRCAFHSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-13-17-9-16(31(13)22-8-7-15(11-29-22)26(32)33)10-21(17)34-12-18-24(30-35-25(18)14-5-6-14)23-19(27)3-2-4-20(23)28/h2-4,7-8,11,13-14,16-17,21H,5-6,9-10,12H2,1H3,(H,32,33)/t13-,16+,17+,21-/m1/s1.
What are the key properties of 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?
6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid has a molecular weight of 514.41 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139345586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).