2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

C17H26N4O4 — CID 162936304

IUPAC2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
SMILESC=CCOC1CCN2C(=O)C3CN(C(=O)NC(C)C)CCN3C(=O)C12
InChIInChI=1S/C17H26N4O4/c1-4-9-25-13-5-6-21-14(13)16(23)20-8-7-19(10-12(20)15(21)22)17(24)18-11(2)3/h4,11-14H,1,5-10H2,2-3H3,(H,18,24)
InChIKeyIXTCSJWXOIOUHK-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.20
Rot. Bonds4

About 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide (PubChem CID 162936304) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide.

Molecular Properties

Compound Name2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
PubChem CID162936304
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
SMILESC=CCOC1CCN2C(=O)C3CN(C(=O)NC(C)C)CCN3C(=O)C12
InChIInChI=1S/C17H26N4O4/c1-4-9-25-13-5-6-21-14(13)16(23)20-8-7-19(10-12(20)15(21)22)17(24)18-11(2)3/h4,11-14H,1,5-10H2,2-3H3,(H,18,24)
InChIKeyIXTCSJWXOIOUHK-UHFFFAOYSA-N
XLogP-0.20
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The IUPAC name of 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide (CID 162936304) is 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide.
What is the SMILES notation for 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The canonical SMILES for 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide is C=CCOC1CCN2C(=O)C3CN(C(=O)NC(C)C)CCN3C(=O)C12.
What is the InChIKey of 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The InChIKey is IXTCSJWXOIOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-4-9-25-13-5-6-21-14(13)16(23)20-8-7-19(10-12(20)15(21)22)17(24)18-11(2)3/h4,11-14H,1,5-10H2,2-3H3,(H,18,24).
What are the key properties of 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide has a molecular weight of 350.42 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide is sourced from PubChem (CID 162936304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).