tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C28H38N4O5S — CID 176892341

IUPACtert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2cnc(CN3Cc4ccccc4C3)cc2S(=O)(=O)NC2CC2)C1
InChIInChI=1S/C28H38N4O5S/c1-28(2,3)37-27(33)32-12-6-7-20(15-32)19-36-25-14-29-24(13-26(25)38(34,35)30-23-10-11-23)18-31-16-21-8-4-5-9-22(21)17-31/h4-5,8-9,13-14,20,23,30H,6-7,10-12,15-19H2,1-3H3
InChIKeyXMLSPYXNPNXCTP-UHFFFAOYSA-N
MW542.70 g/mol
LogP4.06
Rot. Bonds8

About tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 176892341) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID176892341
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Nametert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2cnc(CN3Cc4ccccc4C3)cc2S(=O)(=O)NC2CC2)C1
InChIInChI=1S/C28H38N4O5S/c1-28(2,3)37-27(33)32-12-6-7-20(15-32)19-36-25-14-29-24(13-26(25)38(34,35)30-23-10-11-23)18-31-16-21-8-4-5-9-22(21)17-31/h4-5,8-9,13-14,20,23,30H,6-7,10-12,15-19H2,1-3H3
InChIKeyXMLSPYXNPNXCTP-UHFFFAOYSA-N
XLogP4.06
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 176892353
tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate
CID 176892315
tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate
CID 176892349
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97172434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 176892341) is tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2cnc(CN3Cc4ccccc4C3)cc2S(=O)(=O)NC2CC2)C1.
What is the InChIKey of tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is XMLSPYXNPNXCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-28(2,3)37-27(33)32-12-6-7-20(15-32)19-36-25-14-29-24(13-26(25)38(34,35)30-23-10-11-23)18-31-16-21-8-4-5-9-22(21)17-31/h4-5,8-9,13-14,20,23,30H,6-7,10-12,15-19H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 542.70 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 176892341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).