4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid

C28H30N4O5 — CID 57496611

IUPAC4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
InChIKeyLXZMHBHEXAELHH-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.28
Rot. Bonds5

About 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid

4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid (PubChem CID 57496611) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
PubChem CID57496611
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
InChIKeyLXZMHBHEXAELHH-UHFFFAOYSA-N
XLogP4.28
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Clesacostat Tromethamine
CID 146422969
4-[6-(Dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
CID 56948370
1'-(6-Methoxyquinoline-3-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 70674464
4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
CID 162647332
4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
CID 162677033
6-[(5-Methoxy-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704834
4-[6-(Dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid;hydrochloride
CID 162644799
N-Cyclohexyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-[(pyridin-2-YL)methyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 50756624
N-cyclohexyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50756672
1-[5-(4-Fluorophenyl)-1-(6-methoxy-3-pyridinyl)pyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 57940618
2-[2-(4-methoxyphenyl)pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
CID 69191785
2-[2-[1-[6-(2,2-difluoropropoxy)-5-methylpyridazin-3-yl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid
CID 149625892

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid (CID 57496611) is 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
The InChIKey is LXZMHBHEXAELHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36).
What are the key properties of 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid?
4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid has a molecular weight of 502.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 57496611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).