20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione

C31H33N3O4 — CID 58369778

IUPAC20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
SMILESCCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCOCC1
InChIInChI=1S/C31H33N3O4/c1-2-32-11-15-37-17-13-33-20-24(22-7-3-5-9-26(22)33)30-28(35)19-29(36)31(30)25-21-34(14-18-38-16-12-32)27-10-6-4-8-23(25)27/h3-10,20-21H,2,11-19H2,1H3
InChIKeyXSLALJGBBVXEQA-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.42
Rot. Bonds1

About 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione

20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione (PubChem CID 58369778) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione.

Molecular Properties

Compound Name20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
PubChem CID58369778
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
SMILESCCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCOCC1
InChIInChI=1S/C31H33N3O4/c1-2-32-11-15-37-17-13-33-20-24(22-7-3-5-9-26(22)33)30-28(35)19-29(36)31(30)25-21-34(14-18-38-16-12-32)27-10-6-4-8-23(25)27/h3-10,20-21H,2,11-19H2,1H3
InChIKeyXSLALJGBBVXEQA-UHFFFAOYSA-N
XLogP4.42
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
The IUPAC name of 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione (CID 58369778) is 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione.
What is the SMILES notation for 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
The canonical SMILES for 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione is CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCOCC1.
What is the InChIKey of 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
The InChIKey is XSLALJGBBVXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-2-32-11-15-37-17-13-33-20-24(22-7-3-5-9-26(22)33)30-28(35)19-29(36)31(30)25-21-34(14-18-38-16-12-32)27-10-6-4-8-23(25)27/h3-10,20-21H,2,11-19H2,1H3.
What are the key properties of 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione has a molecular weight of 511.62 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-17,23-dioxa-14,20,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione is sourced from PubChem (CID 58369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).