dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate

C22H42N4O8 — CID 21316288

IUPACdimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate
SMILESCOC(=O)N1CCN2CCOCCOCCN(CCOCCOCC2)CCN(C(=O)OC)CC1
InChIInChI=1S/C22H42N4O8/c1-29-21(27)25-5-3-23-9-13-31-17-19-33-15-11-24(12-16-34-20-18-32-14-10-23)4-6-26(8-7-25)22(28)30-2/h3-20H2,1-2H3
InChIKeyVUSTURWBJJMPSK-UHFFFAOYSA-N
MW490.60 g/mol
LogP-0.18
Rot. Bonds

About dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate

dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate (PubChem CID 21316288) has the molecular formula C22H42N4O8 and a molecular weight of 490.60 g/mol. Its IUPAC name is dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate
PubChem CID21316288
Molecular FormulaC22H42N4O8
Molecular Weight490.60 g/mol
Exact Mass490.30
IUPAC Namedimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate
SMILESCOC(=O)N1CCN2CCOCCOCCN(CCOCCOCC2)CCN(C(=O)OC)CC1
InChIInChI=1S/C22H42N4O8/c1-29-21(27)25-5-3-23-9-13-31-17-19-33-15-11-24(12-16-34-20-18-32-14-10-23)4-6-26(8-7-25)22(28)30-2/h3-20H2,1-2H3
InChIKeyVUSTURWBJJMPSK-UHFFFAOYSA-N
XLogP-0.18
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate with MolForge

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Related Compounds

tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate
CID 21316321
methyl morpholine-4-carboxylate
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methyl 4-methylpiperidine-1-carboxylate;4-methyloxane
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methyl 4-(oxan-4-ylmethylcarbamoyl)piperazine-1-carboxylate
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(2-methoxy-1-morpholin-4-yl-2-oxoethylidene)chromium
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methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
methyl piperazin-4-ium-1-carboxylate
CID 6992848
CID 123683302
CID 123683302
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate?
The IUPAC name of dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate (CID 21316288) is dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate.
What is the SMILES notation for dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate?
The canonical SMILES for dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate is COC(=O)N1CCN2CCOCCOCCN(CCOCCOCC2)CCN(C(=O)OC)CC1.
What is the InChIKey of dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate?
The InChIKey is VUSTURWBJJMPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O8/c1-29-21(27)25-5-3-23-9-13-31-17-19-33-15-11-24(12-16-34-20-18-32-14-10-23)4-6-26(8-7-25)22(28)30-2/h3-20H2,1-2H3.
What are the key properties of dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate?
dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate has a molecular weight of 490.60 g/mol, XLogP of -0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,7,13,16-tetraoxa-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane-21,24-dicarboxylate is sourced from PubChem (CID 21316288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).