5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

C33H35N3O — CID 167172583

IUPAC5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
SMILESCc1cnc2c(C)c(N3CCC4(C=C(c5c(-c6c(C)cccc6C)noc5C5CC5)C4)CC3)ccc2c1
InChIInChI=1S/C33H35N3O/c1-20-16-25-10-11-27(23(4)30(25)34-19-20)36-14-12-33(13-15-36)17-26(18-33)29-31(35-37-32(29)24-8-9-24)28-21(2)6-5-7-22(28)3/h5-7,10-11,16-17,19,24H,8-9,12-15,18H2,1-4H3
InChIKeyOCUCFTFMBNSPGA-UHFFFAOYSA-N
MW489.66 g/mol
LogP8.07
Rot. Bonds4

About 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (PubChem CID 167172583) has the molecular formula C33H35N3O and a molecular weight of 489.66 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
PubChem CID167172583
Molecular FormulaC33H35N3O
Molecular Weight489.66 g/mol
Exact Mass489.28
IUPAC Name5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
SMILESCc1cnc2c(C)c(N3CCC4(C=C(c5c(-c6c(C)cccc6C)noc5C5CC5)C4)CC3)ccc2c1
InChIInChI=1S/C33H35N3O/c1-20-16-25-10-11-27(23(4)30(25)34-19-20)36-14-12-33(13-15-36)17-26(18-33)29-31(35-37-32(29)24-8-9-24)28-21(2)6-5-7-22(28)3/h5-7,10-11,16-17,19,24H,8-9,12-15,18H2,1-4H3
InChIKeyOCUCFTFMBNSPGA-UHFFFAOYSA-N
XLogP8.07
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (CID 167172583) is 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is Cc1cnc2c(C)c(N3CCC4(C=C(c5c(-c6c(C)cccc6C)noc5C5CC5)C4)CC3)ccc2c1.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The InChIKey is OCUCFTFMBNSPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O/c1-20-16-25-10-11-27(23(4)30(25)34-19-20)36-14-12-33(13-15-36)17-26(18-33)29-31(35-37-32(29)24-8-9-24)28-21(2)6-5-7-22(28)3/h5-7,10-11,16-17,19,24H,8-9,12-15,18H2,1-4H3.
What are the key properties of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole has a molecular weight of 489.66 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is sourced from PubChem (CID 167172583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).