11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H29N3O2 — CID 3842085

IUPAC11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC1CCCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)C1
InChIInChI=1S/C21H29N3O2/c1-16-5-3-10-23(12-16)20(25)8-4-9-22-13-17-11-18(15-22)19-6-2-7-21(26)24(19)14-17/h2,4,6-8,16-18H,3,5,9-15H2,1H3
InChIKeyQRMVZVHGIVJMGC-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.08
Rot. Bonds3

About 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3842085) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID3842085
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC1CCCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)C1
InChIInChI=1S/C21H29N3O2/c1-16-5-3-10-23(12-16)20(25)8-4-9-22-13-17-11-18(15-22)19-6-2-7-21(26)24(19)14-17/h2,4,6-8,16-18H,3,5,9-15H2,1H3
InChIKeyQRMVZVHGIVJMGC-UHFFFAOYSA-N
XLogP2.08
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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-[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
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
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
(1S,9S)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 124775453
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 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) is 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1CCCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)C1.
What is the InChIKey of 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QRMVZVHGIVJMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16-5-3-10-23(12-16)20(25)8-4-9-22-13-17-11-18(15-22)19-6-2-7-21(26)24(19)14-17/h2,4,6-8,16-18H,3,5,9-15H2,1H3.
What are the key properties of 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 355.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3842085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).