3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid

C29H27N3O4 — CID 68811266

IUPAC3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O
InChIInChI=1S/C29H27N3O4/c33-26(24-17-10-18-32(27(24)34)28(35)36)25-19-31(20-30-25)29(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,19-20,24,26,33H,10,17-18H2,(H,35,36)
InChIKeyCRGMYZXRNUUWCI-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.67
Rot. Bonds6

About 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid

3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid (PubChem CID 68811266) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid
PubChem CID68811266
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O
InChIInChI=1S/C29H27N3O4/c33-26(24-17-10-18-32(27(24)34)28(35)36)25-19-31(20-30-25)29(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,19-20,24,26,33H,10,17-18H2,(H,35,36)
InChIKeyCRGMYZXRNUUWCI-UHFFFAOYSA-N
XLogP4.67
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid?
The IUPAC name of 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid (CID 68811266) is 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid is O=C(O)N1CCCC(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O.
What is the InChIKey of 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid?
The InChIKey is CRGMYZXRNUUWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c33-26(24-17-10-18-32(27(24)34)28(35)36)25-19-31(20-30-25)29(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,19-20,24,26,33H,10,17-18H2,(H,35,36).
What are the key properties of 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid?
3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-2-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 68811266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).