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

C25H30N6O2 — CID 91937987

IUPAC2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCNc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1
InChIInChI=1S/C25H30N6O2/c1-24(2,3)31-15-19-13-25(28-22(32)21(19)29-31)7-9-30(10-8-25)23(33)16-5-6-17-14-27-20(26-4)12-18(17)11-16/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27)(H,28,32)
InChIKeyNCPNBPONILPIIB-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.19
Rot. Bonds2

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

2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937987) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937987
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCNc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1
InChIInChI=1S/C25H30N6O2/c1-24(2,3)31-15-19-13-25(28-22(32)21(19)29-31)7-9-30(10-8-25)23(33)16-5-6-17-14-27-20(26-4)12-18(17)11-16/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27)(H,28,32)
InChIKeyNCPNBPONILPIIB-UHFFFAOYSA-N
XLogP3.19
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-1'-(7-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937969
2-tert-butyl-1'-(6-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937967
2-tert-butyl-1'-[2-(cyclobutylamino)quinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91938007
2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937998
2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 73292555
2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one
CID 67491452
5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-cyclopropyl-1H-indazole-3-carboxamide
CID 70674017
5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide
CID 70673648
1'-[2-(methylamino)pyridine-4-carbonyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70744015
2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 44519836
3-azaspiro[5.5]undecan-3-yl-[2-(methylamino)-4-pyridinyl]methanone
CID 62930860
2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744582

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937987) is 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CNc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1.
What is the InChIKey of 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is NCPNBPONILPIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-24(2,3)31-15-19-13-25(28-22(32)21(19)29-31)7-9-30(10-8-25)23(33)16-5-6-17-14-27-20(26-4)12-18(17)11-16/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27)(H,28,32).
What are the key properties of 2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 446.56 g/mol, XLogP of 3.19, 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'-[3-(methylamino)isoquinoline-6-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).