6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid

C26H23Cl2N3O3 — CID 138601155

IUPAC6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC3(C=C(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)CC2)nc1
InChIInChI=1S/C26H23Cl2N3O3/c27-18-2-1-3-19(28)22(18)23-21(24(34-30-23)15-4-5-15)17-12-26(13-17)8-10-31(11-9-26)20-7-6-16(14-29-20)25(32)33/h1-3,6-7,12,14-15H,4-5,8-11,13H2,(H,32,33)
InChIKeyPNXPEEGZEYRPOV-UHFFFAOYSA-N
MW496.39 g/mol
LogP6.69
Rot. Bonds5

About 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid

6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid (PubChem CID 138601155) has the molecular formula C26H23Cl2N3O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid
PubChem CID138601155
Molecular FormulaC26H23Cl2N3O3
Molecular Weight496.39 g/mol
Exact Mass495.11
IUPAC Name6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC3(C=C(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)CC2)nc1
InChIInChI=1S/C26H23Cl2N3O3/c27-18-2-1-3-19(28)22(18)23-21(24(34-30-23)15-4-5-15)17-12-26(13-17)8-10-31(11-9-26)20-7-6-16(14-29-20)25(32)33/h1-3,6-7,12,14-15H,4-5,8-11,13H2,(H,32,33)
InChIKeyPNXPEEGZEYRPOV-UHFFFAOYSA-N
XLogP6.69
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid (CID 138601155) is 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCC3(C=C(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)CC2)nc1.
What is the InChIKey of 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid?
The InChIKey is PNXPEEGZEYRPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3/c27-18-2-1-3-19(28)22(18)23-21(24(34-30-23)15-4-5-15)17-12-26(13-17)8-10-31(11-9-26)20-7-6-16(14-29-20)25(32)33/h1-3,6-7,12,14-15H,4-5,8-11,13H2,(H,32,33).
What are the key properties of 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid?
6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid has a molecular weight of 496.39 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138601155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).