3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one

C27H35N3O5S — CID 135014727

IUPAC3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one
SMILESCC(C)(C)S(=O)(=O)N1CCC[C@H](OCc2ccccc2)[C@H]1C[C@H](O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)36(33,34)30-15-9-14-25(35-18-20-10-5-4-6-11-20)24(30)16-21(31)17-29-19-28-23-13-8-7-12-22(23)26(29)32/h4-8,10-13,19,21,24-25,31H,9,14-18H2,1-3H3/t21-,24+,25-/m0/s1
InChIKeyOVVGUHILNCLAIN-GPUOULLFSA-N
MW513.66 g/mol
LogP3.33
Rot. Bonds8

About 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one

3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one (PubChem CID 135014727) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one
PubChem CID135014727
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one
SMILESCC(C)(C)S(=O)(=O)N1CCC[C@H](OCc2ccccc2)[C@H]1C[C@H](O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)36(33,34)30-15-9-14-25(35-18-20-10-5-4-6-11-20)24(30)16-21(31)17-29-19-28-23-13-8-7-12-22(23)26(29)32/h4-8,10-13,19,21,24-25,31H,9,14-18H2,1-3H3/t21-,24+,25-/m0/s1
InChIKeyOVVGUHILNCLAIN-GPUOULLFSA-N
XLogP3.33
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one?
The IUPAC name of 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one (CID 135014727) is 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one?
The canonical SMILES for 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one is CC(C)(C)S(=O)(=O)N1CCC[C@H](OCc2ccccc2)[C@H]1C[C@H](O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one?
The InChIKey is OVVGUHILNCLAIN-GPUOULLFSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-27(2,3)36(33,34)30-15-9-14-25(35-18-20-10-5-4-6-11-20)24(30)16-21(31)17-29-19-28-23-13-8-7-12-22(23)26(29)32/h4-8,10-13,19,21,24-25,31H,9,14-18H2,1-3H3/t21-,24+,25-/m0/s1.
What are the key properties of 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one?
3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one has a molecular weight of 513.66 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one is sourced from PubChem (CID 135014727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).