11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione

C25H44N4O4 — CID 171365950

IUPAC11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione
SMILESCC1=NNC(=O)CC(=O)NN=C(C)CCCCCCCCC(=O)OCCCCCCCCC1
InChIInChI=1S/C25H44N4O4/c1-21-16-12-8-4-3-7-11-15-19-33-25(32)18-14-10-6-5-9-13-17-22(2)27-29-24(31)20-23(30)28-26-21/h3-20H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMWTAEALLIDGZRB-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.16
Rot. Bonds

About 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione

11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione (PubChem CID 171365950) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione.

Molecular Properties

Compound Name11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione
PubChem CID171365950
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
IUPAC Name11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione
SMILESCC1=NNC(=O)CC(=O)NN=C(C)CCCCCCCCC(=O)OCCCCCCCCC1
InChIInChI=1S/C25H44N4O4/c1-21-16-12-8-4-3-7-11-15-19-33-25(32)18-14-10-6-5-9-13-17-22(2)27-29-24(31)20-23(30)28-26-21/h3-20H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMWTAEALLIDGZRB-UHFFFAOYSA-N
XLogP5.16
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione?
The IUPAC name of 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione (CID 171365950) is 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione.
What is the SMILES notation for 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione?
The canonical SMILES for 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione is CC1=NNC(=O)CC(=O)NN=C(C)CCCCCCCCC(=O)OCCCCCCCCC1.
What is the InChIKey of 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione?
The InChIKey is MWTAEALLIDGZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O4/c1-21-16-12-8-4-3-7-11-15-19-33-25(32)18-14-10-6-5-9-13-17-22(2)27-29-24(31)20-23(30)28-26-21/h3-20H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione?
11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione has a molecular weight of 464.65 g/mol, XLogP of 5.16, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,19-dimethyl-1-oxa-12,13,17,18-tetrazacyclooctacosa-11,18-diene-2,14,16-trione is sourced from PubChem (CID 171365950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).