2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

C23H28N6O3 — CID 91937983

IUPAC2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCn1[nH]c2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2c1=O
InChIInChI=1S/C23H28N6O3/c1-22(2,3)29-13-15-12-23(24-19(30)18(15)26-29)7-9-28(10-8-23)20(31)14-5-6-17-16(11-14)21(32)27(4)25-17/h5-6,11,13,25H,7-10,12H2,1-4H3,(H,24,30)
InChIKeyBJVZSCAIZMCAQA-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.78
Rot. Bonds1

About 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937983) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937983
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCn1[nH]c2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2c1=O
InChIInChI=1S/C23H28N6O3/c1-22(2,3)29-13-15-12-23(24-19(30)18(15)26-29)7-9-28(10-8-23)20(31)14-5-6-17-16(11-14)21(32)27(4)25-17/h5-6,11,13,25H,7-10,12H2,1-4H3,(H,24,30)
InChIKeyBJVZSCAIZMCAQA-UHFFFAOYSA-N
XLogP1.78
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
CID 134540391
2-{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}-2H-indazole-7-carboxamide
CID 44549651
2-(4-(2-(dimethylamino)ethylcarbamoyl)phenyl)-2H-indazole-7-carboxamide
CID 46226264
2-(4-(2-(pyrrolidin-1-yl)ethylcarbamoyl)phenyl)-2H-indazole-7-carboxamide
CID 46226265
2-(4-(2-(piperidin-1-yl)ethylcarbamoyl)phenyl)-2H-indazole-7-carboxamide
CID 46226266
(S)-2-(4-(1-methylpyrrolidine-2-carboxamido)phenyl)-2H-indazole-7-carboxamide
CID 46226329
2-(4-((N,1-dimethylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226350
2-(4-((1-methylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226352
1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 52933949
1-tert-butyl-1'-(3,7-dimethyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967694
2-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967888

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937983) is 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is Cn1[nH]c2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2c1=O.
What is the InChIKey of 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is BJVZSCAIZMCAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-22(2,3)29-13-15-12-23(24-19(30)18(15)26-29)7-9-28(10-8-23)20(31)14-5-6-17-16(11-14)21(32)27(4)25-17/h5-6,11,13,25H,7-10,12H2,1-4H3,(H,24,30).
What are the key properties of 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 436.52 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(2-methyl-3-oxo-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).