4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid

C30H32N4O3 — CID 175563898

IUPAC4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid
SMILESCCC1(C(O)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCN(C(=O)O)CC1
InChIInChI=1S/C30H32N4O3/c1-2-29(18-20-33(21-19-29)28(36)37)26(35)27-31-22-34(32-27)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,26,35H,2,18-21H2,1H3,(H,36,37)
InChIKeyZFMZRBLGBSBIQD-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.32
Rot. Bonds7

About 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid

4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 175563898) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid
PubChem CID175563898
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid
SMILESCCC1(C(O)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCN(C(=O)O)CC1
InChIInChI=1S/C30H32N4O3/c1-2-29(18-20-33(21-19-29)28(36)37)26(35)27-31-22-34(32-27)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,26,35H,2,18-21H2,1H3,(H,36,37)
InChIKeyZFMZRBLGBSBIQD-UHFFFAOYSA-N
XLogP5.32
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.32
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 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid (CID 175563898) is 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid is CCC1(C(O)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is ZFMZRBLGBSBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-2-29(18-20-33(21-19-29)28(36)37)26(35)27-31-22-34(32-27)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,26,35H,2,18-21H2,1H3,(H,36,37).
What are the key properties of 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid?
4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175563898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).