4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid

C32H37N3O6 — CID 87420809

IUPAC4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid
SMILESCON(C(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(C(=O)O)CC3)c2)c1)c1cc(C=O)cc(C(C)(C)C)c1
InChIInChI=1S/C32H37N3O6/c1-21-6-7-24(30(37)35(40-5)27-16-23(20-36)14-25(18-27)32(2,3)4)17-29(21)41-28-8-11-33-26(19-28)15-22-9-12-34(13-10-22)31(38)39/h6-8,11,14,16-20,22H,9-10,12-13,15H2,1-5H3,(H,38,39)
InChIKeyOYFBMGSGUUCZFD-UHFFFAOYSA-N
MW559.66 g/mol
LogP6.43
Rot. Bonds8

About 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid

4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid (PubChem CID 87420809) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid
PubChem CID87420809
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Name4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid
SMILESCON(C(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(C(=O)O)CC3)c2)c1)c1cc(C=O)cc(C(C)(C)C)c1
InChIInChI=1S/C32H37N3O6/c1-21-6-7-24(30(37)35(40-5)27-16-23(20-36)14-25(18-27)32(2,3)4)17-29(21)41-28-8-11-33-26(19-28)15-22-9-12-34(13-10-22)31(38)39/h6-8,11,14,16-20,22H,9-10,12-13,15H2,1-5H3,(H,38,39)
InChIKeyOYFBMGSGUUCZFD-UHFFFAOYSA-N
XLogP6.43
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid (CID 87420809) is 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid is CON(C(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(C(=O)O)CC3)c2)c1)c1cc(C=O)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is OYFBMGSGUUCZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-21-6-7-24(30(37)35(40-5)27-16-23(20-36)14-25(18-27)32(2,3)4)17-29(21)41-28-8-11-33-26(19-28)15-22-9-12-34(13-10-22)31(38)39/h6-8,11,14,16-20,22H,9-10,12-13,15H2,1-5H3,(H,38,39).
What are the key properties of 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid?
4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 559.66 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87420809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).