11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25N3O3 — CID 3771510

IUPAC11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1CCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)CC1
InChIInChI=1S/C20H25N3O3/c24-17-6-9-22(10-7-17)19(25)5-2-8-21-12-15-11-16(14-21)18-3-1-4-20(26)23(18)13-15/h1-5,15-16H,6-14H2
InChIKeyZWJKNBAQFCXDIF-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.02
Rot. Bonds3

About 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3771510) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID3771510
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1CCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)CC1
InChIInChI=1S/C20H25N3O3/c24-17-6-9-22(10-7-17)19(25)5-2-8-21-12-15-11-16(14-21)18-3-1-4-20(26)23(18)13-15/h1-5,15-16H,6-14H2
InChIKeyZWJKNBAQFCXDIF-UHFFFAOYSA-N
XLogP1.02
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-[4-(4-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3829811
11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3578605
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3842085
ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate
CID 5233283
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 15939924

Frequently Asked Questions

What is the IUPAC name of 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3771510) is 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C1CCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)CC1.
What is the InChIKey of 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZWJKNBAQFCXDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-17-6-9-22(10-7-17)19(25)5-2-8-21-12-15-11-16(14-21)18-3-1-4-20(26)23(18)13-15/h1-5,15-16H,6-14H2.
What are the key properties of 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 355.44 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3771510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).