4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid

C27H28N4O5 — CID 162677033

IUPAC4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccnc(-c4ccc(C(=O)O)cc4)c3)CC1)O2
InChIInChI=1S/C27H28N4O5/c1-26(2,3)31-16-22-23(29-31)21(32)15-27(36-22)9-12-30(13-10-27)24(33)19-8-11-28-20(14-19)17-4-6-18(7-5-17)25(34)35/h4-8,11,14,16H,9-10,12-13,15H2,1-3H3,(H,34,35)
InChIKeyFIAQCQHMUMHZHV-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.04
Rot. Bonds3

About 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid

4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid (PubChem CID 162677033) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
PubChem CID162677033
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccnc(-c4ccc(C(=O)O)cc4)c3)CC1)O2
InChIInChI=1S/C27H28N4O5/c1-26(2,3)31-16-22-23(29-31)21(32)15-27(36-22)9-12-30(13-10-27)24(33)19-8-11-28-20(14-19)17-4-6-18(7-5-17)25(34)35/h4-8,11,14,16H,9-10,12-13,15H2,1-3H3,(H,34,35)
InChIKeyFIAQCQHMUMHZHV-UHFFFAOYSA-N
XLogP4.04
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid (CID 162677033) is 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid is CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccnc(-c4ccc(C(=O)O)cc4)c3)CC1)O2.
What is the InChIKey of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The InChIKey is FIAQCQHMUMHZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-26(2,3)31-16-22-23(29-31)21(32)15-27(36-22)9-12-30(13-10-27)24(33)19-8-11-28-20(14-19)17-4-6-18(7-5-17)25(34)35/h4-8,11,14,16H,9-10,12-13,15H2,1-3H3,(H,34,35).
What are the key properties of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid has a molecular weight of 488.54 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162677033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).