methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate

C16H19N3O3 — CID 6451103

IUPACmethyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1Cc2cccc3[nH]c(=O)n(c23)CC1C
InChIInChI=1S/C16H19N3O3/c1-11-9-19-15-12(5-3-6-13(15)17-16(19)21)10-18(11)8-4-7-14(20)22-2/h3-7,11H,8-10H2,1-2H3,(H,17,21)/b7-4+
InChIKeySVPZKNVAYVFVIE-QPJJXVBHSA-N
MW301.35 g/mol
LogP1.26
Rot. Bonds3

About methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate

methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate (PubChem CID 6451103) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate
PubChem CID6451103
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1Cc2cccc3[nH]c(=O)n(c23)CC1C
InChIInChI=1S/C16H19N3O3/c1-11-9-19-15-12(5-3-6-13(15)17-16(19)21)10-18(11)8-4-7-14(20)22-2/h3-7,11H,8-10H2,1-2H3,(H,17,21)/b7-4+
InChIKeySVPZKNVAYVFVIE-QPJJXVBHSA-N
XLogP1.26
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate (CID 6451103) is methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate is COC(=O)/C=C/CN1Cc2cccc3[nH]c(=O)n(c23)CC1C.
What is the InChIKey of methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate?
The InChIKey is SVPZKNVAYVFVIE-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-9-19-15-12(5-3-6-13(15)17-16(19)21)10-18(11)8-4-7-14(20)22-2/h3-7,11H,8-10H2,1-2H3,(H,17,21)/b7-4+.
What are the key properties of methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate?
methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate has a molecular weight of 301.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate is sourced from PubChem (CID 6451103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).