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

C28H36N6O2 — CID 67491692

IUPAC2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C28H36N6O2/c1-26(2,3)30-23-21-15-19(8-7-18(21)9-12-29-23)25(36)33-13-10-28(11-14-33)16-20-17-34(27(4,5)6)32-22(20)24(35)31-28/h7-9,12,15,17H,10-11,13-14,16H2,1-6H3,(H,29,30)(H,31,35)
InChIKeyQAFQLXQNVOFDDS-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.36
Rot. Bonds2

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

2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 67491692) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID67491692
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C28H36N6O2/c1-26(2,3)30-23-21-15-19(8-7-18(21)9-12-29-23)25(36)33-13-10-28(11-14-33)16-20-17-34(27(4,5)6)32-22(20)24(35)31-28/h7-9,12,15,17H,10-11,13-14,16H2,1-6H3,(H,29,30)(H,31,35)
InChIKeyQAFQLXQNVOFDDS-UHFFFAOYSA-N
XLogP4.36
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.36
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'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 67491692) is 2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-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-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CC(C)(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12.
What is the InChIKey of 2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is QAFQLXQNVOFDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-26(2,3)30-23-21-15-19(8-7-18(21)9-12-29-23)25(36)33-13-10-28(11-14-33)16-20-17-34(27(4,5)6)32-22(20)24(35)31-28/h7-9,12,15,17H,10-11,13-14,16H2,1-6H3,(H,29,30)(H,31,35).
What are the key properties of 2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 488.64 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[1-(tert-butylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 67491692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).