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

C30H25Cl2N3O3 — CID 138591976

IUPAC6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C30H25Cl2N3O3/c31-21-2-1-3-22(32)26(21)27-25(28(38-34-27)17-4-5-17)19-15-30(16-19)10-12-35(13-11-30)20-7-9-23-18(14-20)6-8-24(33-23)29(36)37/h1-3,6-9,14-15,17H,4-5,10-13,16H2,(H,36,37)
InChIKeyUXZHKRXZCXSKGC-UHFFFAOYSA-N
MW546.45 g/mol
LogP7.85
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]quinoline-2-carboxylic acid

6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid (PubChem CID 138591976) has the molecular formula C30H25Cl2N3O3 and a molecular weight of 546.45 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]quinoline-2-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]quinoline-2-carboxylic acid
PubChem CID138591976
Molecular FormulaC30H25Cl2N3O3
Molecular Weight546.45 g/mol
Exact Mass545.13
IUPAC Name6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C30H25Cl2N3O3/c31-21-2-1-3-22(32)26(21)27-25(28(38-34-27)17-4-5-17)19-15-30(16-19)10-12-35(13-11-30)20-7-9-23-18(14-20)6-8-24(33-23)29(36)37/h1-3,6-9,14-15,17H,4-5,10-13,16H2,(H,36,37)
InChIKeyUXZHKRXZCXSKGC-UHFFFAOYSA-N
XLogP7.85
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 57.85
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]quinoline-2-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]quinoline-2-carboxylic acid (CID 138591976) is 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-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]quinoline-2-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]quinoline-2-carboxylic acid is O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ccc2n1.
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]quinoline-2-carboxylic acid?
The InChIKey is UXZHKRXZCXSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3/c31-21-2-1-3-22(32)26(21)27-25(28(38-34-27)17-4-5-17)19-15-30(16-19)10-12-35(13-11-30)20-7-9-23-18(14-20)6-8-24(33-23)29(36)37/h1-3,6-9,14-15,17H,4-5,10-13,16H2,(H,36,37).
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]quinoline-2-carboxylic acid?
6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid has a molecular weight of 546.45 g/mol, XLogP of 7.85, 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]quinoline-2-carboxylic acid is sourced from PubChem (CID 138591976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).