1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde

C20H18ClN3O — CID 142278628

IUPAC1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ncnc3cccc(-c4cccc(Cl)c4)c23)C1
InChIInChI=1S/C20H18ClN3O/c21-16-6-1-5-15(10-16)17-7-2-8-18-19(17)20(23-13-22-18)24-9-3-4-14(11-24)12-25/h1-2,5-8,10,12-14H,3-4,9,11H2
InChIKeyJCXWAXLBFKOAOF-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.37
Rot. Bonds3

About 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde

1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde (PubChem CID 142278628) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde
PubChem CID142278628
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ncnc3cccc(-c4cccc(Cl)c4)c23)C1
InChIInChI=1S/C20H18ClN3O/c21-16-6-1-5-15(10-16)17-7-2-8-18-19(17)20(23-13-22-18)24-9-3-4-14(11-24)12-25/h1-2,5-8,10,12-14H,3-4,9,11H2
InChIKeyJCXWAXLBFKOAOF-UHFFFAOYSA-N
XLogP4.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde (CID 142278628) is 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde is O=CC1CCCN(c2ncnc3cccc(-c4cccc(Cl)c4)c23)C1.
What is the InChIKey of 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde?
The InChIKey is JCXWAXLBFKOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c21-16-6-1-5-15(10-16)17-7-2-8-18-19(17)20(23-13-22-18)24-9-3-4-14(11-24)12-25/h1-2,5-8,10,12-14H,3-4,9,11H2.
What are the key properties of 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde?
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde has a molecular weight of 351.84 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde is sourced from PubChem (CID 142278628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).