11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H40N2O4 — CID 3358938

IUPAC11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCCCCCCCCC1COCCO1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H40N2O4/c29-25(12-8-6-4-2-1-3-5-7-10-23-20-31-14-15-32-23)27-17-21-16-22(19-27)24-11-9-13-26(30)28(24)18-21/h9,11,13,21-23H,1-8,10,12,14-20H2
InChIKeyYGTSSYGFAYSWDI-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.11
Rot. Bonds11

About 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3358938) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID3358938
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCCCCCCCCC1COCCO1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H40N2O4/c29-25(12-8-6-4-2-1-3-5-7-10-23-20-31-14-15-32-23)27-17-21-16-22(19-27)24-11-9-13-26(30)28(24)18-21/h9,11,13,21-23H,1-8,10,12,14-20H2
InChIKeyYGTSSYGFAYSWDI-UHFFFAOYSA-N
XLogP4.11
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163038077
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
(1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 46998992
(1R,9S)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124938969
(1S,9R)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 110207482
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1S,9S)-11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98561608

Frequently Asked Questions

What is the IUPAC name of 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3358938) is 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCCCCCCCCCC1COCCO1)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YGTSSYGFAYSWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c29-25(12-8-6-4-2-1-3-5-7-10-23-20-31-14-15-32-23)27-17-21-16-22(19-27)24-11-9-13-26(30)28(24)18-21/h9,11,13,21-23H,1-8,10,12,14-20H2.
What are the key properties of 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 444.62 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3358938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).