benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C26H28N4O5S — CID 68562874

IUPACbenzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)OCc3ccccc3)CC2)ncn1
InChIInChI=1S/C26H28N4O5S/c1-36(32,33)22-7-8-23-20(15-22)9-14-30(23)24-16-25(28-18-27-24)35-21-10-12-29(13-11-21)26(31)34-17-19-5-3-2-4-6-19/h2-8,15-16,18,21H,9-14,17H2,1H3
InChIKeyQQQNSCAFSGGCDF-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.75
Rot. Bonds6

About benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 68562874) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID68562874
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Namebenzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)OCc3ccccc3)CC2)ncn1
InChIInChI=1S/C26H28N4O5S/c1-36(32,33)22-7-8-23-20(15-22)9-14-30(23)24-16-25(28-18-27-24)35-21-10-12-29(13-11-21)26(31)34-17-19-5-3-2-4-6-19/h2-8,15-16,18,21H,9-14,17H2,1H3
InChIKeyQQQNSCAFSGGCDF-UHFFFAOYSA-N
XLogP3.75
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 131729852
cyclopentylmethyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563988
tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 58116590
1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
CID 90825088
propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68561417
ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
CID 53327033
tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]methylamino]piperidine-1-carboxylate
CID 66894255
benzyl 4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 121160967
S-propan-2-yl 4-[6-[5-[(2-methoxyacetyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 58074092
2-methoxyethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017005
benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 146388650
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 68562874) is benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)OCc3ccccc3)CC2)ncn1.
What is the InChIKey of benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is QQQNSCAFSGGCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-36(32,33)22-7-8-23-20(15-22)9-14-30(23)24-16-25(28-18-27-24)35-21-10-12-29(13-11-21)26(31)34-17-19-5-3-2-4-6-19/h2-8,15-16,18,21H,9-14,17H2,1H3.
What are the key properties of benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68562874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).