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

C25H29N5O3 — CID 56968000

IUPAC2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1cccc2ncc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C25H29N5O3/c1-24(2,3)30-15-17-13-25(27-22(31)21(17)28-30)8-10-29(11-9-25)23(32)16-12-18-19(26-14-16)6-5-7-20(18)33-4/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,27,31)
InChIKeyOTCDBCMDDSNWRI-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.16
Rot. Bonds2

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

2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 56968000) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID56968000
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCOc1cccc2ncc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIInChI=1S/C25H29N5O3/c1-24(2,3)30-15-17-13-25(27-22(31)21(17)28-30)8-10-29(11-9-25)23(32)16-12-18-19(26-14-16)6-5-7-20(18)33-4/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,27,31)
InChIKeyOTCDBCMDDSNWRI-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'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 56968000) is 2-tert-butyl-1'-(5-methoxyquinoline-3-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-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is COc1cccc2ncc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12.
What is the InChIKey of 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is OTCDBCMDDSNWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-24(2,3)30-15-17-13-25(27-22(31)21(17)28-30)8-10-29(11-9-25)23(32)16-12-18-19(26-14-16)6-5-7-20(18)33-4/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,27,31).
What are the key properties of 2-tert-butyl-1'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(5-methoxyquinoline-3-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'-(5-methoxyquinoline-3-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 56968000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).