bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate

C26H28N4O4 — CID 173200477

IUPACbis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate
SMILESCN(OC(=O)/C=C/C(=O)ON(C)C1(C=Cc2cccnc2)CC1)C1(C=Cc2cccnc2)CC1
InChIInChI=1S/C26H28N4O4/c1-29(25(13-14-25)11-9-21-5-3-17-27-19-21)33-23(31)7-8-24(32)34-30(2)26(15-16-26)12-10-22-6-4-18-28-20-22/h3-12,17-20H,13-16H2,1-2H3/b8-7+,11-9?,12-10?
InChIKeyZEHKGWFSKBMZIK-PJCYWMFYSA-N
MW460.53 g/mol
LogP3.60
Rot. Bonds10

About bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate

bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate (PubChem CID 173200477) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate
PubChem CID173200477
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Namebis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate
SMILESCN(OC(=O)/C=C/C(=O)ON(C)C1(C=Cc2cccnc2)CC1)C1(C=Cc2cccnc2)CC1
InChIInChI=1S/C26H28N4O4/c1-29(25(13-14-25)11-9-21-5-3-17-27-19-21)33-23(31)7-8-24(32)34-30(2)26(15-16-26)12-10-22-6-4-18-28-20-22/h3-12,17-20H,13-16H2,1-2H3/b8-7+,11-9?,12-10?
InChIKeyZEHKGWFSKBMZIK-PJCYWMFYSA-N
XLogP3.60
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate?
The IUPAC name of bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate (CID 173200477) is bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate.
What is the SMILES notation for bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate?
The canonical SMILES for bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate is CN(OC(=O)/C=C/C(=O)ON(C)C1(C=Cc2cccnc2)CC1)C1(C=Cc2cccnc2)CC1.
What is the InChIKey of bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate?
The InChIKey is ZEHKGWFSKBMZIK-PJCYWMFYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-29(25(13-14-25)11-9-21-5-3-17-27-19-21)33-23(31)7-8-24(32)34-30(2)26(15-16-26)12-10-22-6-4-18-28-20-22/h3-12,17-20H,13-16H2,1-2H3/b8-7+,11-9?,12-10?.
What are the key properties of bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate?
bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate has a molecular weight of 460.53 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[methyl-[1-(2-pyridin-3-ylethenyl)cyclopropyl]amino] (E)-but-2-enedioate is sourced from PubChem (CID 173200477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).