(3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid

C29H25N3O3 — CID 68809419

IUPAC(3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC/C(=C\c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O
InChIInChI=1S/C29H25N3O3/c33-27-22(11-10-18-32(27)28(34)35)19-26-20-31(21-30-26)29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,19-21H,10-11,18H2,(H,34,35)/b22-19+
InChIKeyYYKWDGBRKDXNPN-ZBJSNUHESA-N
MW463.54 g/mol
LogP5.41
Rot. Bonds5

About (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid

(3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid (PubChem CID 68809419) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid
PubChem CID68809419
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name(3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC/C(=C\c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O
InChIInChI=1S/C29H25N3O3/c33-27-22(11-10-18-32(27)28(34)35)19-26-20-31(21-30-26)29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,19-21H,10-11,18H2,(H,34,35)/b22-19+
InChIKeyYYKWDGBRKDXNPN-ZBJSNUHESA-N
XLogP5.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid?
The IUPAC name of (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid (CID 68809419) is (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid is O=C(O)N1CCC/C(=C\c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O.
What is the InChIKey of (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid?
The InChIKey is YYKWDGBRKDXNPN-ZBJSNUHESA-N. The full InChI is InChI=1S/C29H25N3O3/c33-27-22(11-10-18-32(27)28(34)35)19-26-20-31(21-30-26)29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,19-21H,10-11,18H2,(H,34,35)/b22-19+.
What are the key properties of (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid?
(3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 68809419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).