17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione

C25H22N4O4 — CID 10297128

IUPAC17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C25H22N4O4/c30-24-21-18-14-28(20-6-2-1-4-16(18)20)8-10-32-12-13-33-11-9-29-15-19(22(21)25(31)27-24)17-5-3-7-26-23(17)29/h1-7,14-15H,8-13H2,(H,27,30,31)
InChIKeyRZWOMXWGNHPLAV-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.61
Rot. Bonds

About 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione

17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione (PubChem CID 10297128) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione.

Molecular Properties

Compound Name17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione
PubChem CID10297128
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C25H22N4O4/c30-24-21-18-14-28(20-6-2-1-4-16(18)20)8-10-32-12-13-33-11-9-29-15-19(22(21)25(31)27-24)17-5-3-7-26-23(17)29/h1-7,14-15H,8-13H2,(H,27,30,31)
InChIKeyRZWOMXWGNHPLAV-UHFFFAOYSA-N
XLogP2.61
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione?
The IUPAC name of 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione (CID 10297128) is 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione.
What is the SMILES notation for 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione?
The canonical SMILES for 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione is O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21.
What is the InChIKey of 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione?
The InChIKey is RZWOMXWGNHPLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c30-24-21-18-14-28(20-6-2-1-4-16(18)20)8-10-32-12-13-33-11-9-29-15-19(22(21)25(31)27-24)17-5-3-7-26-23(17)29/h1-7,14-15H,8-13H2,(H,27,30,31).
What are the key properties of 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione?
17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione has a molecular weight of 442.48 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione is sourced from PubChem (CID 10297128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).