(Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene

C21H24N2O5 — CID 67756377

IUPAC(Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene
SMILESCCN1CCOc2cccc3nc4c(c1c23)CCCC4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-2-19-10-11-20-15-9-5-8-14-16(15)17(19)12-6-3-4-7-13(12)18-14;5-3(6)1-2-4(7)8/h5,8-9H,2-4,6-7,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJEVAJUONYJNJGH-BTJKTKAUSA-N
MW384.43 g/mol
LogP3.04
Rot. Bonds3

About (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene

(Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene (PubChem CID 67756377) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene
PubChem CID67756377
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene
SMILESCCN1CCOc2cccc3nc4c(c1c23)CCCC4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-2-19-10-11-20-15-9-5-8-14-16(15)17(19)12-6-3-4-7-13(12)18-14;5-3(6)1-2-4(7)8/h5,8-9H,2-4,6-7,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJEVAJUONYJNJGH-BTJKTKAUSA-N
XLogP3.04
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
The IUPAC name of (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene (CID 67756377) is (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene.
What is the SMILES notation for (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
The canonical SMILES for (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene is CCN1CCOc2cccc3nc4c(c1c23)CCCC4.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
The InChIKey is JEVAJUONYJNJGH-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H20N2O.C4H4O4/c1-2-19-10-11-20-15-9-5-8-14-16(15)17(19)12-6-3-4-7-13(12)18-14;5-3(6)1-2-4(7)8/h5,8-9H,2-4,6-7,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
(Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene has a molecular weight of 384.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;9-ethyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene is sourced from PubChem (CID 67756377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).