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

C24H26ClN5O2 — CID 86664619

IUPAC2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(Cl)c4c3)CC1)C2
InChIInChI=1S/C24H26ClN5O2/c1-23(2,3)30-14-17-13-24(27-21(31)19(17)28-30)7-10-29(11-8-24)22(32)16-5-4-15-6-9-26-20(25)18(15)12-16/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H,27,31)
InChIKeyLFZDQWVIOIYHBD-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.80
Rot. Bonds1

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

2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 86664619) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID86664619
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(Cl)c4c3)CC1)C2
InChIInChI=1S/C24H26ClN5O2/c1-23(2,3)30-14-17-13-24(27-21(31)19(17)28-30)7-10-29(11-8-24)22(32)16-5-4-15-6-9-26-20(25)18(15)12-16/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H,27,31)
InChIKeyLFZDQWVIOIYHBD-UHFFFAOYSA-N
XLogP3.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 86664619) is 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(Cl)c4c3)CC1)C2.
What is the InChIKey of 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is LFZDQWVIOIYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-23(2,3)30-14-17-13-24(27-21(31)19(17)28-30)7-10-29(11-8-24)22(32)16-5-4-15-6-9-26-20(25)18(15)12-16/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H,27,31).
What are the key properties of 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 451.96 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(1-chloroisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 86664619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).