(E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C21H28N2O6 — CID 56679558

IUPAC(E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CO3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H24N2O2.C4H4O4/c1-3-8-18(9-4-2)14-10-13-6-5-7-15-17(13)19(11-14)16(20)12-21-15;5-3(6)1-2-4(7)8/h5-7,14H,3-4,8-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyADURWEGLCHCIQH-WLHGVMLRSA-N
MW404.46 g/mol
LogP2.17
Rot. Bonds7

About (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

(E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 56679558) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID56679558
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CO3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H24N2O2.C4H4O4/c1-3-8-18(9-4-2)14-10-13-6-5-7-15-17(13)19(11-14)16(20)12-21-15;5-3(6)1-2-4(7)8/h5-7,14H,3-4,8-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyADURWEGLCHCIQH-WLHGVMLRSA-N
XLogP2.17
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 56679558) is (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CO3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is ADURWEGLCHCIQH-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H24N2O2.C4H4O4/c1-3-8-18(9-4-2)14-10-13-6-5-7-15-17(13)19(11-14)16(20)12-21-15;5-3(6)1-2-4(7)8/h5-7,14H,3-4,8-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
(E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 404.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;11-(dipropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 56679558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).