(Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide

C36H39N3O5 — CID 54586028

IUPAC(Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
SMILESO=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C32H35N3O.C4H4O4/c36-31(33-32-29-15-6-4-13-27(29)18-19-28-14-5-7-16-30(28)32)17-9-21-35-24-22-34(23-25-35)20-8-12-26-10-2-1-3-11-26;5-3(6)1-2-4(7)8/h1-8,10-16,18-19,32H,9,17,20-25H2,(H,33,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1-
InChIKeyZFQASWGIJWYUPX-CGMXWGGTSA-N
MW593.72 g/mol
LogP5.20
Rot. Bonds10

About (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide

(Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide (PubChem CID 54586028) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
PubChem CID54586028
Molecular FormulaC36H39N3O5
Molecular Weight593.72 g/mol
Exact Mass593.29
IUPAC Name(Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
SMILESO=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C32H35N3O.C4H4O4/c36-31(33-32-29-15-6-4-13-27(29)18-19-28-14-5-7-16-30(28)32)17-9-21-35-24-22-34(23-25-35)20-8-12-26-10-2-1-3-11-26;5-3(6)1-2-4(7)8/h1-8,10-16,18-19,32H,9,17,20-25H2,(H,33,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1-
InChIKeyZFQASWGIJWYUPX-CGMXWGGTSA-N
XLogP5.20
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
The IUPAC name of (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide (CID 54586028) is (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide is O=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
The InChIKey is ZFQASWGIJWYUPX-CGMXWGGTSA-N. The full InChI is InChI=1S/C32H35N3O.C4H4O4/c36-31(33-32-29-15-6-4-13-27(29)18-19-28-14-5-7-16-30(28)32)17-9-21-35-24-22-34(23-25-35)20-8-12-26-10-2-1-3-11-26;5-3(6)1-2-4(7)8/h1-8,10-16,18-19,32H,9,17,20-25H2,(H,33,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
(Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide has a molecular weight of 593.72 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide is sourced from PubChem (CID 54586028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).