(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide

C25H25N3O3 — CID 163596413

IUPAC(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCNC(=O)CC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C25H25N3O3/c1-2-8-23(29)26-15-7-16-27-24(30)17-25(31)28-18-21-11-4-3-9-19(21)13-14-20-10-5-6-12-22(20)28/h2-6,8-12H,7,15-18H2,1H3,(H,26,29)(H,27,30)/b8-2+
InChIKeyGTUXDFSPDYXBER-KRXBUXKQSA-N
MW415.49 g/mol
LogP2.52
Rot. Bonds7

About (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide

(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide (PubChem CID 163596413) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide
PubChem CID163596413
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCNC(=O)CC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C25H25N3O3/c1-2-8-23(29)26-15-7-16-27-24(30)17-25(31)28-18-21-11-4-3-9-19(21)13-14-20-10-5-6-12-22(20)28/h2-6,8-12H,7,15-18H2,1H3,(H,26,29)(H,27,30)/b8-2+
InChIKeyGTUXDFSPDYXBER-KRXBUXKQSA-N
XLogP2.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide (CID 163596413) is (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide is C/C=C/C(=O)NCCCNC(=O)CC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide?
The InChIKey is GTUXDFSPDYXBER-KRXBUXKQSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-2-8-23(29)26-15-7-16-27-24(30)17-25(31)28-18-21-11-4-3-9-19(21)13-14-20-10-5-6-12-22(20)28/h2-6,8-12H,7,15-18H2,1H3,(H,26,29)(H,27,30)/b8-2+.
What are the key properties of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide?
(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide has a molecular weight of 415.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide is sourced from PubChem (CID 163596413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).