2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile

C23H26N4O2 — CID 155505007

IUPAC2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C23H26N4O2/c1-22(2,3)21-25-18-17(19(28)26-21)8-9-23(18)10-12-27(13-11-23)20(29)16-7-5-4-6-15(16)14-24/h4-7H,8-13H2,1-3H3,(H,25,26,28)
InChIKeyRCWCRPUKALSDPW-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.06
Rot. Bonds1

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

2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile (PubChem CID 155505007) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile
PubChem CID155505007
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C23H26N4O2/c1-22(2,3)21-25-18-17(19(28)26-21)8-9-23(18)10-12-27(13-11-23)20(29)16-7-5-4-6-15(16)14-24/h4-7H,8-13H2,1-3H3,(H,25,26,28)
InChIKeyRCWCRPUKALSDPW-UHFFFAOYSA-N
XLogP3.06
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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'-(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'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 156584164
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'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155493449
2-tert-butyl-1'-(pyridine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817716
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
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
2-tert-butyl-1'-(1-methylpiperidine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155501178
1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155501155
1'-(2-methylpyrazole-3-carbonyl)-2-phenylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155508526
2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-N-methylpyridine-3-carboxamide
CID 154568097

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile?
The IUPAC name of 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile (CID 155505007) is 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile.
What is the SMILES notation for 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile?
The canonical SMILES for 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile?
The InChIKey is RCWCRPUKALSDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-22(2,3)21-25-18-17(19(28)26-21)8-9-23(18)10-12-27(13-11-23)20(29)16-7-5-4-6-15(16)14-24/h4-7H,8-13H2,1-3H3,(H,25,26,28).
What are the key properties of 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile?
2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile has a molecular weight of 390.49 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile is sourced from PubChem (CID 155505007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).