1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid

C30H28ClN3O4 — CID 175067193

IUPAC1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(-c2ccccc2)ccnc1/C=C/c1cc(OCC2COC2)c(N2CCCCC2C(=O)O)cc1Cl
InChIInChI=1S/C30H28ClN3O4/c31-25-15-28(34-13-5-4-8-27(34)30(35)36)29(38-19-20-17-37-18-20)14-22(25)9-10-26-24(16-32)23(11-12-33-26)21-6-2-1-3-7-21/h1-3,6-7,9-12,14-15,20,27H,4-5,8,13,17-19H2,(H,35,36)/b10-9+
InChIKeyVVTKCQNBHUPEHN-MDZDMXLPSA-N
MW530.02 g/mol
LogP5.91
Rot. Bonds8

About 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid

1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid (PubChem CID 175067193) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid
PubChem CID175067193
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC Name1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(-c2ccccc2)ccnc1/C=C/c1cc(OCC2COC2)c(N2CCCCC2C(=O)O)cc1Cl
InChIInChI=1S/C30H28ClN3O4/c31-25-15-28(34-13-5-4-8-27(34)30(35)36)29(38-19-20-17-37-18-20)14-22(25)9-10-26-24(16-32)23(11-12-33-26)21-6-2-1-3-7-21/h1-3,6-7,9-12,14-15,20,27H,4-5,8,13,17-19H2,(H,35,36)/b10-9+
InChIKeyVVTKCQNBHUPEHN-MDZDMXLPSA-N
XLogP5.91
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid (CID 175067193) is 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid is N#Cc1c(-c2ccccc2)ccnc1/C=C/c1cc(OCC2COC2)c(N2CCCCC2C(=O)O)cc1Cl.
What is the InChIKey of 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid?
The InChIKey is VVTKCQNBHUPEHN-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c31-25-15-28(34-13-5-4-8-27(34)30(35)36)29(38-19-20-17-37-18-20)14-22(25)9-10-26-24(16-32)23(11-12-33-26)21-6-2-1-3-7-21/h1-3,6-7,9-12,14-15,20,27H,4-5,8,13,17-19H2,(H,35,36)/b10-9+.
What are the key properties of 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid?
1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid has a molecular weight of 530.02 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175067193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).