(9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione

C13H21N3O3 — CID 59441363

IUPAC(9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione
SMILESNC1C/C=C/CCCCC(=O)NCCNC(=O)C1=O
InChIInChI=1S/C13H21N3O3/c14-10-6-4-2-1-3-5-7-11(17)15-8-9-16-13(19)12(10)18/h2,4,10H,1,3,5-9,14H2,(H,15,17)(H,16,19)/b4-2+
InChIKeySYLQVKJXMFZSDZ-DUXPYHPUSA-N
MW267.33 g/mol
LogP-0.36
Rot. Bonds

About (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione

(9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione (PubChem CID 59441363) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione.

Molecular Properties

Compound Name(9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione
PubChem CID59441363
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione
SMILESNC1C/C=C/CCCCC(=O)NCCNC(=O)C1=O
InChIInChI=1S/C13H21N3O3/c14-10-6-4-2-1-3-5-7-11(17)15-8-9-16-13(19)12(10)18/h2,4,10H,1,3,5-9,14H2,(H,15,17)(H,16,19)/b4-2+
InChIKeySYLQVKJXMFZSDZ-DUXPYHPUSA-N
XLogP-0.36
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione?
The IUPAC name of (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione (CID 59441363) is (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione.
What is the SMILES notation for (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione?
The canonical SMILES for (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione is NC1C/C=C/CCCCC(=O)NCCNC(=O)C1=O.
What is the InChIKey of (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione?
The InChIKey is SYLQVKJXMFZSDZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H21N3O3/c14-10-6-4-2-1-3-5-7-11(17)15-8-9-16-13(19)12(10)18/h2,4,10H,1,3,5-9,14H2,(H,15,17)(H,16,19)/b4-2+.
What are the key properties of (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione?
(9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione has a molecular weight of 267.33 g/mol, XLogP of -0.36, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione is sourced from PubChem (CID 59441363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).