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

C26H30N4O3 — CID 91937970

IUPAC2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1cccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12
InChIInChI=1S/C26H30N4O3/c1-25(2,3)30-16-19-15-26(27-23(31)22(19)28-30)10-12-29(13-11-26)24(32)18-8-9-20-17(14-18)6-5-7-21(20)33-4/h5-9,14,16H,10-13,15H2,1-4H3,(H,27,31)
InChIKeyPJLMSVFWGBMBRV-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.76
Rot. Bonds2

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

2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 91937970) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID91937970
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1cccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12
InChIInChI=1S/C26H30N4O3/c1-25(2,3)30-16-19-15-26(27-23(31)22(19)28-30)10-12-29(13-11-26)24(32)18-8-9-20-17(14-18)6-5-7-21(20)33-4/h5-9,14,16H,10-13,15H2,1-4H3,(H,27,31)
InChIKeyPJLMSVFWGBMBRV-UHFFFAOYSA-N
XLogP3.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 91937970) is 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is COc1cccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12.
What is the InChIKey of 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is PJLMSVFWGBMBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-25(2,3)30-16-19-15-26(27-23(31)22(19)28-30)10-12-29(13-11-26)24(32)18-8-9-20-17(14-18)6-5-7-21(20)33-4/h5-9,14,16H,10-13,15H2,1-4H3,(H,27,31).
What are the key properties of 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 446.55 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 91937970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).