(Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine

C23H24N2O4 — CID 70458526

IUPAC(Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine
SMILESC1=Cc2ccccc2C(N2CCNCC2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20N2.C4H4O4/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21;5-3(6)1-2-4(7)8/h1-10,19-20H,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCDSDKADWOJTVMW-BTJKTKAUSA-N
MW392.46 g/mol
LogP2.88
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine

(Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine (PubChem CID 70458526) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine
PubChem CID70458526
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine
SMILESC1=Cc2ccccc2C(N2CCNCC2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20N2.C4H4O4/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21;5-3(6)1-2-4(7)8/h1-10,19-20H,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCDSDKADWOJTVMW-BTJKTKAUSA-N
XLogP2.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine (CID 70458526) is (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine is C1=Cc2ccccc2C(N2CCNCC2)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine?
The InChIKey is CDSDKADWOJTVMW-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H20N2.C4H4O4/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21;5-3(6)1-2-4(7)8/h1-10,19-20H,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine?
(Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine has a molecular weight of 392.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine is sourced from PubChem (CID 70458526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).