17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione

C27H25N3O4 — CID 15391529

IUPAC17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCOC(CO)CCn1cc2c2ccccc21
InChIInChI=1S/C27H25N3O4/c31-16-17-10-12-30-15-21(19-7-2-4-9-23(19)30)25-24(26(32)28-27(25)33)20-14-29(11-5-13-34-17)22-8-3-1-6-18(20)22/h1-4,6-9,14-15,17,31H,5,10-13,16H2,(H,28,32,33)
InChIKeyXIFXMAQLEGCDQV-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.33
Rot. Bonds1

About 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione

17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione (PubChem CID 15391529) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione.

Molecular Properties

Compound Name17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione
PubChem CID15391529
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCOC(CO)CCn1cc2c2ccccc21
InChIInChI=1S/C27H25N3O4/c31-16-17-10-12-30-15-21(19-7-2-4-9-23(19)30)25-24(26(32)28-27(25)33)20-14-29(11-5-13-34-17)22-8-3-1-6-18(20)22/h1-4,6-9,14-15,17,31H,5,10-13,16H2,(H,28,32,33)
InChIKeyXIFXMAQLEGCDQV-UHFFFAOYSA-N
XLogP3.33
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione?
The IUPAC name of 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione (CID 15391529) is 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione.
What is the SMILES notation for 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione?
The canonical SMILES for 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione is O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCOC(CO)CCn1cc2c2ccccc21.
What is the InChIKey of 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione?
The InChIKey is XIFXMAQLEGCDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-16-17-10-12-30-15-21(19-7-2-4-9-23(19)30)25-24(26(32)28-27(25)33)20-14-29(11-5-13-34-17)22-8-3-1-6-18(20)22/h1-4,6-9,14-15,17,31H,5,10-13,16H2,(H,28,32,33).
What are the key properties of 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione?
17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione has a molecular weight of 455.51 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(hydroxymethyl)-18-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaene-3,5-dione is sourced from PubChem (CID 15391529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).