tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate

C26H48N6O10 — CID 21316321

IUPACtetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate
SMILESCOC(=O)N1CCN2CCOCCOCCN(CCN(C(=O)OC)CC1)CCN(C(=O)OC)CCN(C(=O)OC)CC2
InChIInChI=1S/C26H48N6O10/c1-37-23(33)29-9-5-27-6-11-31(25(35)39-3)15-16-32(26(36)40-4)12-8-28(18-20-42-22-21-41-19-17-27)7-10-30(14-13-29)24(34)38-2/h5-22H2,1-4H3
InChIKeyVKMRKMFCZBUDAK-UHFFFAOYSA-N
MW604.70 g/mol
LogP-0.08
Rot. Bonds

About tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate

tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate (PubChem CID 21316321) has the molecular formula C26H48N6O10 and a molecular weight of 604.70 g/mol. Its IUPAC name is tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate
PubChem CID21316321
Molecular FormulaC26H48N6O10
Molecular Weight604.70 g/mol
Exact Mass604.34
IUPAC Nametetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate
SMILESCOC(=O)N1CCN2CCOCCOCCN(CCN(C(=O)OC)CC1)CCN(C(=O)OC)CCN(C(=O)OC)CC2
InChIInChI=1S/C26H48N6O10/c1-37-23(33)29-9-5-27-6-11-31(25(35)39-3)15-16-32(26(36)40-4)12-8-28(18-20-42-22-21-41-19-17-27)7-10-30(14-13-29)24(34)38-2/h5-22H2,1-4H3
InChIKeyVKMRKMFCZBUDAK-UHFFFAOYSA-N
XLogP-0.08
TPSA143.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate with MolForge

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Related Compounds

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methyl 4-methylpiperidine-1-carboxylate;4-methyloxane
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(2-methoxy-1-morpholin-4-yl-2-oxoethylidene)chromium
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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
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CID 123683302
CID 123683302
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456

Frequently Asked Questions

What is the IUPAC name of tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate?
The IUPAC name of tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate (CID 21316321) is tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate.
What is the SMILES notation for tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate?
The canonical SMILES for tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate is COC(=O)N1CCN2CCOCCOCCN(CCN(C(=O)OC)CC1)CCN(C(=O)OC)CCN(C(=O)OC)CC2.
What is the InChIKey of tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate?
The InChIKey is VKMRKMFCZBUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N6O10/c1-37-23(33)29-9-5-27-6-11-31(25(35)39-3)15-16-32(26(36)40-4)12-8-28(18-20-42-22-21-41-19-17-27)7-10-30(14-13-29)24(34)38-2/h5-22H2,1-4H3.
What are the key properties of tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate?
tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate has a molecular weight of 604.70 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 4,7-dioxa-1,10,13,16,21,24-hexazabicyclo[8.8.8]hexacosane-13,16,21,24-tetracarboxylate is sourced from PubChem (CID 21316321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).