(3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid

C36H37NO6 — CID 164613715

IUPAC(3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(-c3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C36H37NO6/c1-41-33-17-13-31(14-18-33)36(32-15-19-34(42-2)20-16-32,43-23-22-37-21-3-4-29(24-37)35(39)40)30-11-9-28(10-12-30)27-7-5-26(25-38)6-8-27/h5-20,25,29H,3-4,21-24H2,1-2H3,(H,39,40)/t29-/m0/s1
InChIKeyLYIWIJHEVXYKGQ-LJAQVGFWSA-N
MW579.69 g/mol
LogP6.29
Rot. Bonds12

About (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid

(3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 164613715) has the molecular formula C36H37NO6 and a molecular weight of 579.69 g/mol. Its IUPAC name is (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID164613715
Molecular FormulaC36H37NO6
Molecular Weight579.69 g/mol
Exact Mass579.26
IUPAC Name(3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(-c3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C36H37NO6/c1-41-33-17-13-31(14-18-33)36(32-15-19-34(42-2)20-16-32,43-23-22-37-21-3-4-29(24-37)35(39)40)30-11-9-28(10-12-30)27-7-5-26(25-38)6-8-27/h5-20,25,29H,3-4,21-24H2,1-2H3,(H,39,40)/t29-/m0/s1
InChIKeyLYIWIJHEVXYKGQ-LJAQVGFWSA-N
XLogP6.29
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid (CID 164613715) is (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid is COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(-c3ccc(C=O)cc3)cc2)cc1.
What is the InChIKey of (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is LYIWIJHEVXYKGQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H37NO6/c1-41-33-17-13-31(14-18-33)36(32-15-19-34(42-2)20-16-32,43-23-22-37-21-3-4-29(24-37)35(39)40)30-11-9-28(10-12-30)27-7-5-26(25-38)6-8-27/h5-20,25,29H,3-4,21-24H2,1-2H3,(H,39,40)/t29-/m0/s1.
What are the key properties of (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 579.69 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164613715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).