4-methyl-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

C25H23N5O4 — CID 11048767

IUPAC4-methyl-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
SMILESCN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C25H23N5O4/c1-28-24(31)20-18-14-29(22-16(18)4-2-6-26-22)8-10-33-12-13-34-11-9-30-15-19(21(20)25(28)32)17-5-3-7-27-23(17)30/h2-7,14-15H,8-13H2,1H3
InChIKeyPOVUXLRBOJKSAI-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.34
Rot. Bonds

About 4-methyl-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

4-methyl-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 11048767) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-methyl-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 Name4-methyl-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 CID11048767
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name4-methyl-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
SMILESCN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C25H23N5O4/c1-28-24(31)20-18-14-29(22-16(18)4-2-6-26-22)8-10-33-12-13-34-11-9-30-15-19(21(20)25(28)32)17-5-3-7-27-23(17)30/h2-7,14-15H,8-13H2,1H3
InChIKeyPOVUXLRBOJKSAI-UHFFFAOYSA-N
XLogP2.34
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-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 4-methyl-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 4-methyl-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 11048767) is 4-methyl-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 4-methyl-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 4-methyl-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 CN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21.
What is the InChIKey of 4-methyl-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 POVUXLRBOJKSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-28-24(31)20-18-14-29(22-16(18)4-2-6-26-22)8-10-33-12-13-34-11-9-30-15-19(21(20)25(28)32)17-5-3-7-27-23(17)30/h2-7,14-15H,8-13H2,1H3.
What are the key properties of 4-methyl-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?
4-methyl-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 457.49 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 11048767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).