1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde

C23H27Cl2N3O — CID 166534655

IUPAC1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde
SMILESCc1c(C2CN(c3c(Cl)cccc3Cl)C2)cnc(CN2CCC(C=O)CC2)c1C
InChIInChI=1S/C23H27Cl2N3O/c1-15-16(2)22(13-27-8-6-17(14-29)7-9-27)26-10-19(15)18-11-28(12-18)23-20(24)4-3-5-21(23)25/h3-5,10,14,17-18H,6-9,11-13H2,1-2H3
InChIKeyNXFXJPRXCVTNFO-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.02
Rot. Bonds5

About 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde

1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde (PubChem CID 166534655) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde
PubChem CID166534655
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC Name1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde
SMILESCc1c(C2CN(c3c(Cl)cccc3Cl)C2)cnc(CN2CCC(C=O)CC2)c1C
InChIInChI=1S/C23H27Cl2N3O/c1-15-16(2)22(13-27-8-6-17(14-29)7-9-27)26-10-19(15)18-11-28(12-18)23-20(24)4-3-5-21(23)25/h3-5,10,14,17-18H,6-9,11-13H2,1-2H3
InChIKeyNXFXJPRXCVTNFO-UHFFFAOYSA-N
XLogP5.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.02
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-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde (CID 166534655) is 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde is Cc1c(C2CN(c3c(Cl)cccc3Cl)C2)cnc(CN2CCC(C=O)CC2)c1C.
What is the InChIKey of 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde?
The InChIKey is NXFXJPRXCVTNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-15-16(2)22(13-27-8-6-17(14-29)7-9-27)26-10-19(15)18-11-28(12-18)23-20(24)4-3-5-21(23)25/h3-5,10,14,17-18H,6-9,11-13H2,1-2H3.
What are the key properties of 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde?
1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde has a molecular weight of 432.40 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-3,4-dimethyl-2-pyridinyl]methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166534655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).