20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione

C28H30N6O4 — CID 10142474

IUPAC20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
SMILESCCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CCOCC1
InChIInChI=1S/C28H30N6O4/c1-2-32-9-13-37-15-11-33-17-21(19-5-3-7-29-25(19)33)23-24(28(36)31-27(23)35)22-18-34(12-16-38-14-10-32)26-20(22)6-4-8-30-26/h3-8,17-18H,2,9-16H2,1H3,(H,31,35,36)
InChIKeyMRGODZOKOTXCOP-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.32
Rot. Bonds1

About 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione

20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione (PubChem CID 10142474) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione.

Molecular Properties

Compound Name20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
PubChem CID10142474
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
SMILESCCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CCOCC1
InChIInChI=1S/C28H30N6O4/c1-2-32-9-13-37-15-11-33-17-21(19-5-3-7-29-25(19)33)23-24(28(36)31-27(23)35)22-18-34(12-16-38-14-10-32)26-20(22)6-4-8-30-26/h3-8,17-18H,2,9-16H2,1H3,(H,31,35,36)
InChIKeyMRGODZOKOTXCOP-UHFFFAOYSA-N
XLogP2.32
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
The IUPAC name of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione (CID 10142474) is 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione.
What is the SMILES notation for 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
The canonical SMILES for 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione is CCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CCOCC1.
What is the InChIKey of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
The InChIKey is MRGODZOKOTXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-2-32-9-13-37-15-11-33-17-21(19-5-3-7-29-25(19)33)23-24(28(36)31-27(23)35)22-18-34(12-16-38-14-10-32)26-20(22)6-4-8-30-26/h3-8,17-18H,2,9-16H2,1H3,(H,31,35,36).
What are the key properties of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione has a molecular weight of 514.59 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione is sourced from PubChem (CID 10142474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).