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

C22H31N5O2 — CID 155505128

IUPAC2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCC(Cn1cccn1)C(=O)N1CCC2(CCc3c2nc(C(C)(C)C)[nH]c3=O)CC1
InChIInChI=1S/C22H31N5O2/c1-15(14-27-11-5-10-23-27)19(29)26-12-8-22(9-13-26)7-6-16-17(22)24-20(21(2,3)4)25-18(16)28/h5,10-11,15H,6-9,12-14H2,1-4H3,(H,24,25,28)
InChIKeyYCAJDIPKCPRDHS-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.41
Rot. Bonds3

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

2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155505128) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155505128
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCC(Cn1cccn1)C(=O)N1CCC2(CCc3c2nc(C(C)(C)C)[nH]c3=O)CC1
InChIInChI=1S/C22H31N5O2/c1-15(14-27-11-5-10-23-27)19(29)26-12-8-22(9-13-26)7-6-16-17(22)24-20(21(2,3)4)25-18(16)28/h5,10-11,15H,6-9,12-14H2,1-4H3,(H,24,25,28)
InChIKeyYCAJDIPKCPRDHS-UHFFFAOYSA-N
XLogP2.41
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 156584164
2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565807
2-tert-butyl-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155493449
2-phenyl-1'-(2-pyrazol-1-ylacetyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155497056
2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile
CID 155505007
2-tert-butyl-1'-(5-methyl-1,2-oxazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155506176
2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155509800
2-tert-butyl-1'-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155492452
1'-(2-methoxybutanoyl)-2-phenylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155913730
1'-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-2-tert-butylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155505544
2-tert-butyl-1'-(1-methylpiperidine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155501178
2-tert-butyl-1'-(pyridine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817716

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155505128) is 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is CC(Cn1cccn1)C(=O)N1CCC2(CCc3c2nc(C(C)(C)C)[nH]c3=O)CC1.
What is the InChIKey of 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is YCAJDIPKCPRDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15(14-27-11-5-10-23-27)19(29)26-12-8-22(9-13-26)7-6-16-17(22)24-20(21(2,3)4)25-18(16)28/h5,10-11,15H,6-9,12-14H2,1-4H3,(H,24,25,28).
What are the key properties of 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 397.52 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155505128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).