2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

C21H26N4O3 — CID 154816899

IUPAC2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc[nH]c2=O)C1
InChIInChI=1S/C21H26N4O3/c1-20(2,3)19-23-15-13(17(27)24-19)7-9-21(15)8-5-11-25(12-21)18(28)14-6-4-10-22-16(14)26/h4,6,10H,5,7-9,11-12H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyFANSTYLQYOLVIS-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.88
Rot. Bonds1

About 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154816899) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154816899
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc[nH]c2=O)C1
InChIInChI=1S/C21H26N4O3/c1-20(2,3)19-23-15-13(17(27)24-19)7-9-21(15)8-5-11-25(12-21)18(28)14-6-4-10-22-16(14)26/h4,6,10H,5,7-9,11-12H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyFANSTYLQYOLVIS-UHFFFAOYSA-N
XLogP1.88
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154816899) is 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc[nH]c2=O)C1.
What is the InChIKey of 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is FANSTYLQYOLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-20(2,3)19-23-15-13(17(27)24-19)7-9-21(15)8-5-11-25(12-21)18(28)14-6-4-10-22-16(14)26/h4,6,10H,5,7-9,11-12H2,1-3H3,(H,22,26)(H,23,24,27).
What are the key properties of 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 382.46 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154816899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).