(3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione

C26H21N3O3 — CID 163848381

IUPAC(3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione
SMILESCN(Cc1ccc2[nH]c3ccccc3c2c1)c1ccc(/C=C2\C(=O)CC(=O)NC2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-29(15-17-8-11-23-20(13-17)19-4-2-3-5-22(19)27-23)18-9-6-16(7-10-18)12-21-24(30)14-25(31)28-26(21)32/h2-13,27H,14-15H2,1H3,(H,28,31,32)/b21-12+
InChIKeyOSEOHEHUFWHOSH-CIAFOILYSA-N
MW423.47 g/mol
LogP3.96
Rot. Bonds4

About (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione

(3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione (PubChem CID 163848381) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione.

Molecular Properties

Compound Name(3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione
PubChem CID163848381
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name(3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione
SMILESCN(Cc1ccc2[nH]c3ccccc3c2c1)c1ccc(/C=C2\C(=O)CC(=O)NC2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-29(15-17-8-11-23-20(13-17)19-4-2-3-5-22(19)27-23)18-9-6-16(7-10-18)12-21-24(30)14-25(31)28-26(21)32/h2-13,27H,14-15H2,1H3,(H,28,31,32)/b21-12+
InChIKeyOSEOHEHUFWHOSH-CIAFOILYSA-N
XLogP3.96
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione?
The IUPAC name of (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione (CID 163848381) is (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione.
What is the SMILES notation for (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione?
The canonical SMILES for (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione is CN(Cc1ccc2[nH]c3ccccc3c2c1)c1ccc(/C=C2\C(=O)CC(=O)NC2=O)cc1.
What is the InChIKey of (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione?
The InChIKey is OSEOHEHUFWHOSH-CIAFOILYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-29(15-17-8-11-23-20(13-17)19-4-2-3-5-22(19)27-23)18-9-6-16(7-10-18)12-21-24(30)14-25(31)28-26(21)32/h2-13,27H,14-15H2,1H3,(H,28,31,32)/b21-12+.
What are the key properties of (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione?
(3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione has a molecular weight of 423.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[9H-carbazol-3-ylmethyl(methyl)amino]phenyl]methylidene]piperidine-2,4,6-trione is sourced from PubChem (CID 163848381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).