17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione

C24H21N5O4 — CID 10114332

IUPAC17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C24H21N5O4/c30-23-19-17-13-28(21-15(17)3-1-5-25-21)7-9-32-11-12-33-10-8-29-14-18(20(19)24(31)27-23)16-4-2-6-26-22(16)29/h1-6,13-14H,7-12H2,(H,27,30,31)
InChIKeyBXLMONUQKMHQEF-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.00
Rot. Bonds

About 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione

17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione (PubChem CID 10114332) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione.

Molecular Properties

Compound Name17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione
PubChem CID10114332
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C24H21N5O4/c30-23-19-17-13-28(21-15(17)3-1-5-25-21)7-9-32-11-12-33-10-8-29-14-18(20(19)24(31)27-23)16-4-2-6-26-22(16)29/h1-6,13-14H,7-12H2,(H,27,30,31)
InChIKeyBXLMONUQKMHQEF-UHFFFAOYSA-N
XLogP2.00
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione?
The IUPAC name of 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione (CID 10114332) is 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione.
What is the SMILES notation for 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione?
The canonical SMILES for 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione is O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21.
What is the InChIKey of 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione?
The InChIKey is BXLMONUQKMHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c30-23-19-17-13-28(21-15(17)3-1-5-25-21)7-9-32-11-12-33-10-8-29-14-18(20(19)24(31)27-23)16-4-2-6-26-22(16)29/h1-6,13-14H,7-12H2,(H,27,30,31).
What are the key properties of 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione?
17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione has a molecular weight of 443.46 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione is sourced from PubChem (CID 10114332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).