(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one

C21H24N2O5 — CID 6448433

IUPAC(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
SMILESCC1(C)CC(=O)n2c3c(c4ccccc42)CCNC3C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-17(2)9-13-16-12(7-8-18-13)11-5-3-4-6-14(11)19(16)15(20)10-17;5-3(6)1-2-4(7)8/h3-6,13,18H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyABJVDDQNZCHFGS-WLHGVMLRSA-N
MW384.43 g/mol
LogP3.00
Rot. Bonds2

About (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one

(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one (PubChem CID 6448433) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
PubChem CID6448433
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
SMILESCC1(C)CC(=O)n2c3c(c4ccccc42)CCNC3C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-17(2)9-13-16-12(7-8-18-13)11-5-3-4-6-14(11)19(16)15(20)10-17;5-3(6)1-2-4(7)8/h3-6,13,18H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyABJVDDQNZCHFGS-WLHGVMLRSA-N
XLogP3.00
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
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;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one?
The IUPAC name of (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one (CID 6448433) is (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one.
What is the SMILES notation for (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one?
The canonical SMILES for (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one is CC1(C)CC(=O)n2c3c(c4ccccc42)CCNC3C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one?
The InChIKey is ABJVDDQNZCHFGS-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N2O.C4H4O4/c1-17(2)9-13-16-12(7-8-18-13)11-5-3-4-6-14(11)19(16)15(20)10-17;5-3(6)1-2-4(7)8/h3-6,13,18H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one?
(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one has a molecular weight of 384.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one is sourced from PubChem (CID 6448433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).