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

C24H31N3O3 — CID 156584164

IUPAC2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O3/c1-23(2,3)22-25-19-17(20(29)26-22)9-10-24(19)11-13-27(14-12-24)21(30)18(28)15-16-7-5-4-6-8-16/h4-8,18,28H,9-15H2,1-3H3,(H,25,26,29)/t18-/m0/s1
InChIKeyFGPKRZZHLFBPNI-SFHVURJKSA-N
MW409.53 g/mol
LogP2.48
Rot. Bonds3

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

2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 156584164) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID156584164
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O3/c1-23(2,3)22-25-19-17(20(29)26-22)9-10-24(19)11-13-27(14-12-24)21(30)18(28)15-16-7-5-4-6-8-16/h4-8,18,28H,9-15H2,1-3H3,(H,25,26,29)/t18-/m0/s1
InChIKeyFGPKRZZHLFBPNI-SFHVURJKSA-N
XLogP2.48
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile
CID 155505007
1'-[(2S)-2-amino-3-phenylpropanoyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155494692
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'-(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
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'-(1-methylpiperidine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155501178
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'-(pyridine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817716
1'-(2-hydroxypropanoyl)-2-morpholin-4-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 156584666

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 156584164) is 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1.
What is the InChIKey of 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is FGPKRZZHLFBPNI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-23(2,3)22-25-19-17(20(29)26-22)9-10-24(19)11-13-27(14-12-24)21(30)18(28)15-16-7-5-4-6-8-16/h4-8,18,28H,9-15H2,1-3H3,(H,25,26,29)/t18-/m0/s1.
What are the key properties of 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 409.53 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[(2S)-2-hydroxy-3-phenylpropanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 156584164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).