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

C25H29N5O3 — CID 91937998

IUPAC2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1nccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12
InChIInChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-21(31)20(18)28-30)8-11-29(12-9-25)23(32)17-5-6-19-16(13-17)7-10-26-22(19)33-4/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,27,31)
InChIKeyXZITZACDFCICKV-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.16
Rot. Bonds2

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

2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937998) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937998
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1nccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12
InChIInChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-21(31)20(18)28-30)8-11-29(12-9-25)23(32)17-5-6-19-16(13-17)7-10-26-22(19)33-4/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,27,31)
InChIKeyXZITZACDFCICKV-UHFFFAOYSA-N
XLogP3.16
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937998) is 2-tert-butyl-1'-(1-methoxyisoquinoline-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'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is COc1nccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12.
What is the InChIKey of 2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is XZITZACDFCICKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-21(31)20(18)28-30)8-11-29(12-9-25)23(32)17-5-6-19-16(13-17)7-10-26-22(19)33-4/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,27,31).
What are the key properties of 2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 447.54 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(1-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).