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

C25H21Cl2N3O5 — CID 139345378

IUPAC5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
InChIInChI=1S/C25H21Cl2N3O5/c26-17-2-1-3-18(27)21(17)22-16(23(35-29-22)12-4-5-12)11-34-20-9-14-8-15(20)24(31)30(14)13-6-7-19(25(32)33)28-10-13/h1-3,6-7,10,12,14-15,20H,4-5,8-9,11H2,(H,32,33)/t14-,15+,20+/m0/s1
InChIKeyDXIVMWPNWMVPPR-BXTJHSDWSA-N
MW514.37 g/mol
LogP5.33
Rot. Bonds7

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

5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid (PubChem CID 139345378) has the molecular formula C25H21Cl2N3O5 and a molecular weight of 514.37 g/mol. Its IUPAC name is 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid
PubChem CID139345378
Molecular FormulaC25H21Cl2N3O5
Molecular Weight514.37 g/mol
Exact Mass513.09
IUPAC Name5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
InChIInChI=1S/C25H21Cl2N3O5/c26-17-2-1-3-18(27)21(17)22-16(23(35-29-22)12-4-5-12)11-34-20-9-14-8-15(20)24(31)30(14)13-6-7-19(25(32)33)28-10-13/h1-3,6-7,10,12,14-15,20H,4-5,8-9,11H2,(H,32,33)/t14-,15+,20+/m0/s1
InChIKeyDXIVMWPNWMVPPR-BXTJHSDWSA-N
XLogP5.33
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid (CID 139345378) is 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1.
What is the InChIKey of 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is DXIVMWPNWMVPPR-BXTJHSDWSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5/c26-17-2-1-3-18(27)21(17)22-16(23(35-29-22)12-4-5-12)11-34-20-9-14-8-15(20)24(31)30(14)13-6-7-19(25(32)33)28-10-13/h1-3,6-7,10,12,14-15,20H,4-5,8-9,11H2,(H,32,33)/t14-,15+,20+/m0/s1.
What are the key properties of 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid?
5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 514.37 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 139345378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).