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

C25H29N5O3 — CID 67491582

IUPAC2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1
InChIInChI=1S/C25H29N5O3/c1-24(2,3)30-15-19-13-25(27-22(31)21(19)28-30)7-9-29(10-8-25)23(32)16-5-6-17-14-26-20(33-4)12-18(17)11-16/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,27,31)
InChIKeyCKSGXKWTIWDGQU-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.16
Rot. Bonds2

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

2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 67491582) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID67491582
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1
InChIInChI=1S/C25H29N5O3/c1-24(2,3)30-15-19-13-25(27-22(31)21(19)28-30)7-9-29(10-8-25)23(32)16-5-6-17-14-26-20(33-4)12-18(17)11-16/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,27,31)
InChIKeyCKSGXKWTIWDGQU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 67491582) is 2-tert-butyl-1'-(3-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'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is COc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1.
What is the InChIKey of 2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is CKSGXKWTIWDGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-24(2,3)30-15-19-13-25(27-22(31)21(19)28-30)7-9-29(10-8-25)23(32)16-5-6-17-14-26-20(33-4)12-18(17)11-16/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,27,31).
What are the key properties of 2-tert-butyl-1'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(3-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'-(3-methoxyisoquinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 67491582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).