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

C23H30N6O2 — CID 91937965

IUPAC2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC1=CC(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)=CC2C=NNC12
InChIInChI=1S/C23H30N6O2/c1-14-9-15(10-16-12-24-26-18(14)16)21(31)28-7-5-23(6-8-28)11-17-13-29(22(2,3)4)27-19(17)20(30)25-23/h9-10,12-13,16,18,26H,5-8,11H2,1-4H3,(H,25,30)
InChIKeyVJCQCGQUYOBQET-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.75
Rot. Bonds1

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

2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937965) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937965
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC1=CC(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)=CC2C=NNC12
InChIInChI=1S/C23H30N6O2/c1-14-9-15(10-16-12-24-26-18(14)16)21(31)28-7-5-23(6-8-28)11-17-13-29(22(2,3)4)27-19(17)20(30)25-23/h9-10,12-13,16,18,26H,5-8,11H2,1-4H3,(H,25,30)
InChIKeyVJCQCGQUYOBQET-UHFFFAOYSA-N
XLogP1.75
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-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'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937965) is 2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-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'-(7-methyl-3a,7a-dihydro-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'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CC1=CC(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)=CC2C=NNC12.
What is the InChIKey of 2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is VJCQCGQUYOBQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-14-9-15(10-16-12-24-26-18(14)16)21(31)28-7-5-23(6-8-28)11-17-13-29(22(2,3)4)27-19(17)20(30)25-23/h9-10,12-13,16,18,26H,5-8,11H2,1-4H3,(H,25,30).
What are the key properties of 2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 422.53 g/mol, XLogP of 1.75, 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'-(7-methyl-3a,7a-dihydro-1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).