6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne

C38H34N2O6 — CID 46221868

IUPAC6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne
SMILESCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCC)cc(n3)C#CC3(OC)C=CC(OC)(C#C2)C=C3)C=C1
InChIInChI=1S/C38H34N2O6/c1-7-45-33-25-29-9-13-35(41-3)17-21-37(43-5,22-18-35)15-11-31-27-34(46-8-2)28-32(40-31)12-16-38(44-6)23-19-36(42-4,20-24-38)14-10-30(26-33)39-29/h17-28H,7-8H2,1-6H3
InChIKeyZKZQSGWXUAUBNC-UHFFFAOYSA-N
MW614.70 g/mol
LogP4.19
Rot. Bonds8

About 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne

6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne (PubChem CID 46221868) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne.

Molecular Properties

Compound Name6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne
PubChem CID46221868
Molecular FormulaC38H34N2O6
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Name6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne
SMILESCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCC)cc(n3)C#CC3(OC)C=CC(OC)(C#C2)C=C3)C=C1
InChIInChI=1S/C38H34N2O6/c1-7-45-33-25-29-9-13-35(41-3)17-21-37(43-5,22-18-35)15-11-31-27-34(46-8-2)28-32(40-31)12-16-38(44-6)23-19-36(42-4,20-24-38)14-10-30(26-33)39-29/h17-28H,7-8H2,1-6H3
InChIKeyZKZQSGWXUAUBNC-UHFFFAOYSA-N
XLogP4.19
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
The IUPAC name of 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne (CID 46221868) is 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne.
What is the SMILES notation for 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
The canonical SMILES for 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne is CCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCC)cc(n3)C#CC3(OC)C=CC(OC)(C#C2)C=C3)C=C1.
What is the InChIKey of 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
The InChIKey is ZKZQSGWXUAUBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O6/c1-7-45-33-25-29-9-13-35(41-3)17-21-37(43-5,22-18-35)15-11-31-27-34(46-8-2)28-32(40-31)12-16-38(44-6)23-19-36(42-4,20-24-38)14-10-30(26-33)39-29/h17-28H,7-8H2,1-6H3.
What are the key properties of 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne?
6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne has a molecular weight of 614.70 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-diethoxy-1,11,14,24-tetramethoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne is sourced from PubChem (CID 46221868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).