(E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene

C22H26N2O5 — CID 67756603

IUPAC(E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene
SMILESCCC1CN(C)c2c3c(nc4cccc(c24)O1)CCCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2O.C4H4O4/c1-3-12-11-20(2)18-13-7-4-5-8-14(13)19-15-9-6-10-16(21-12)17(15)18;5-3(6)1-2-4(7)8/h6,9-10,12H,3-5,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRJZKHNYCXVPAQS-WLHGVMLRSA-N
MW398.46 g/mol
LogP3.43
Rot. Bonds3

About (E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene

(E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene (PubChem CID 67756603) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene
PubChem CID67756603
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene
SMILESCCC1CN(C)c2c3c(nc4cccc(c24)O1)CCCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2O.C4H4O4/c1-3-12-11-20(2)18-13-7-4-5-8-14(13)19-15-9-6-10-16(21-12)17(15)18;5-3(6)1-2-4(7)8/h6,9-10,12H,3-5,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRJZKHNYCXVPAQS-WLHGVMLRSA-N
XLogP3.43
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.43
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;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
The IUPAC name of (E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene (CID 67756603) is (E)-but-2-enedioic acid;7-ethyl-9-methyl-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 (E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
The canonical SMILES for (E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene is CCC1CN(C)c2c3c(nc4cccc(c24)O1)CCCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
The InChIKey is RJZKHNYCXVPAQS-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H22N2O.C4H4O4/c1-3-12-11-20(2)18-13-7-4-5-8-14(13)19-15-9-6-10-16(21-12)17(15)18;5-3(6)1-2-4(7)8/h6,9-10,12H,3-5,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;7-ethyl-9-methyl-6-oxa-9,17-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,10,16-pentaene?
(E)-but-2-enedioic acid;7-ethyl-9-methyl-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 398.46 g/mol, XLogP of 3.43, 3 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;7-ethyl-9-methyl-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 67756603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).