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

C30H30N4O3 — CID 161361093

IUPAC6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid
SMILESCc1ccccc1-c1noc(C2CC2)c1C1=CC2(CCN(c3ccc4c(C(=O)O)nn(C)c4c3)CC2)C1
InChIInChI=1S/C30H30N4O3/c1-18-5-3-4-6-22(18)26-25(28(37-32-26)19-7-8-19)20-16-30(17-20)11-13-34(14-12-30)21-9-10-23-24(15-21)33(2)31-27(23)29(35)36/h3-6,9-10,15-16,19H,7-8,11-14,17H2,1-2H3,(H,35,36)
InChIKeyVPELINTUSWCBOC-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.19
Rot. Bonds5

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

6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid (PubChem CID 161361093) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid
PubChem CID161361093
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid
SMILESCc1ccccc1-c1noc(C2CC2)c1C1=CC2(CCN(c3ccc4c(C(=O)O)nn(C)c4c3)CC2)C1
InChIInChI=1S/C30H30N4O3/c1-18-5-3-4-6-22(18)26-25(28(37-32-26)19-7-8-19)20-16-30(17-20)11-13-34(14-12-30)21-9-10-23-24(15-21)33(2)31-27(23)29(35)36/h3-6,9-10,15-16,19H,7-8,11-14,17H2,1-2H3,(H,35,36)
InChIKeyVPELINTUSWCBOC-UHFFFAOYSA-N
XLogP6.19
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid?
The IUPAC name of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid (CID 161361093) is 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid.
What is the SMILES notation for 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid?
The canonical SMILES for 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid is Cc1ccccc1-c1noc(C2CC2)c1C1=CC2(CCN(c3ccc4c(C(=O)O)nn(C)c4c3)CC2)C1.
What is the InChIKey of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid?
The InChIKey is VPELINTUSWCBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-18-5-3-4-6-22(18)26-25(28(37-32-26)19-7-8-19)20-16-30(17-20)11-13-34(14-12-30)21-9-10-23-24(15-21)33(2)31-27(23)29(35)36/h3-6,9-10,15-16,19H,7-8,11-14,17H2,1-2H3,(H,35,36).
What are the key properties of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid?
6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 161361093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).