1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde

C26H27ClN2O3 — CID 174697712

IUPAC1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCC(C=O)N1Cc1cc(-c2ccccn2)ccc1Cl
InChIInChI=1S/C26H27ClN2O3/c1-31-24-10-6-11-25(32-2)26(24)23-9-5-7-20(17-30)29(23)16-19-15-18(12-13-21(19)27)22-8-3-4-14-28-22/h3-4,6,8,10-15,17,20,23H,5,7,9,16H2,1-2H3
InChIKeyJNBJKRANGSLAMS-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.71
Rot. Bonds7

About 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde

1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde (PubChem CID 174697712) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
PubChem CID174697712
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCC(C=O)N1Cc1cc(-c2ccccn2)ccc1Cl
InChIInChI=1S/C26H27ClN2O3/c1-31-24-10-6-11-25(32-2)26(24)23-9-5-7-20(17-30)29(23)16-19-15-18(12-13-21(19)27)22-8-3-4-14-28-22/h3-4,6,8,10-15,17,20,23H,5,7,9,16H2,1-2H3
InChIKeyJNBJKRANGSLAMS-UHFFFAOYSA-N
XLogP5.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
The IUPAC name of 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde (CID 174697712) is 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde is COc1cccc(OC)c1C1CCCC(C=O)N1Cc1cc(-c2ccccn2)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
The InChIKey is JNBJKRANGSLAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-31-24-10-6-11-25(32-2)26(24)23-9-5-7-20(17-30)29(23)16-19-15-18(12-13-21(19)27)22-8-3-4-14-28-22/h3-4,6,8,10-15,17,20,23H,5,7,9,16H2,1-2H3.
What are the key properties of 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde has a molecular weight of 450.97 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 174697712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).