1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid

C23H21N3O5 — CID 46884753

IUPAC1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C(=O)O)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C23H21N3O5/c1-13-8-15(9-16-12-24-25-20(13)16)21(28)26-6-4-23(5-7-26)11-18(27)17-10-14(22(29)30)2-3-19(17)31-23/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)(H,29,30)
InChIKeyBUXRCGOCEMMCIO-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.21
Rot. Bonds2

About 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid

1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid (PubChem CID 46884753) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid.

Molecular Properties

Compound Name1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid
PubChem CID46884753
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C(=O)O)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C23H21N3O5/c1-13-8-15(9-16-12-24-25-20(13)16)21(28)26-6-4-23(5-7-26)11-18(27)17-10-14(22(29)30)2-3-19(17)31-23/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)(H,29,30)
InChIKeyBUXRCGOCEMMCIO-UHFFFAOYSA-N
XLogP3.21
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid?
The IUPAC name of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid (CID 46884753) is 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid.
What is the SMILES notation for 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid?
The canonical SMILES for 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid is Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C(=O)O)ccc2O3)cc2cn[nH]c12.
What is the InChIKey of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid?
The InChIKey is BUXRCGOCEMMCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-8-15(9-16-12-24-25-20(13)16)21(28)26-6-4-23(5-7-26)11-18(27)17-10-14(22(29)30)2-3-19(17)31-23/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)(H,29,30).
What are the key properties of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid?
1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid is sourced from PubChem (CID 46884753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).