4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid

C29H32N4O5 — CID 56947873

IUPAC4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C29H32N4O5/c1-28(2,3)33-25-21(17-30-33)15-29(16-23(25)34)9-11-32(12-10-29)26(35)20-13-22(31-24(14-20)38-4)18-5-7-19(8-6-18)27(36)37/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H,36,37)
InChIKeyRQLXQJYCJYDSOW-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.46
Rot. Bonds4

About 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid

4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid (PubChem CID 56947873) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
PubChem CID56947873
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C29H32N4O5/c1-28(2,3)33-25-21(17-30-33)15-29(16-23(25)34)9-11-32(12-10-29)26(35)20-13-22(31-24(14-20)38-4)18-5-7-19(8-6-18)27(36)37/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H,36,37)
InChIKeyRQLXQJYCJYDSOW-UHFFFAOYSA-N
XLogP4.46
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1'-[2-methoxy-6-(4-methylphenyl)pyridine-4-carbonyl]-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 146439387
1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 52933949
4-(6-methoxy-4-propanoyl-2-pyridinyl)benzoic acid
CID 123495472
[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone
CID 3717167
1'-(3-amino-1H-indazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 123462578
1'-(2-methylquinoline-7-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 70933248
1'-(1H-indazole-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 67201495
1'-(7-fluoro-1H-indazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 52933952
6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indole-3-carboxamide
CID 70674924
5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 70675160
2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid
CID 172806380
2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione
CID 3867564

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid (CID 56947873) is 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?
The InChIKey is RQLXQJYCJYDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-28(2,3)33-25-21(17-30-33)15-29(16-23(25)34)9-11-32(12-10-29)26(35)20-13-22(31-24(14-20)38-4)18-5-7-19(8-6-18)27(36)37/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H,36,37).
What are the key properties of 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?
4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid is sourced from PubChem (CID 56947873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).