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

C24H29Cl2N3O2 — CID 166534649

IUPACmethyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(C)c(C3CN(c4c(Cl)cccc4Cl)C3)c(C)n2)CC1
InChIInChI=1S/C24H29Cl2N3O2/c1-15-11-19(14-28-9-7-17(8-10-28)24(30)31-3)27-16(2)22(15)18-12-29(13-18)23-20(25)5-4-6-21(23)26/h4-6,11,17-18H,7-10,12-14H2,1-3H3
InChIKeyRMEZWZADVDYXGS-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.99
Rot. Bonds5

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

methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 166534649) has the molecular formula C24H29Cl2N3O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate
PubChem CID166534649
Molecular FormulaC24H29Cl2N3O2
Molecular Weight462.42 g/mol
Exact Mass461.16
IUPAC Namemethyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(C)c(C3CN(c4c(Cl)cccc4Cl)C3)c(C)n2)CC1
InChIInChI=1S/C24H29Cl2N3O2/c1-15-11-19(14-28-9-7-17(8-10-28)24(30)31-3)27-16(2)22(15)18-12-29(13-18)23-20(25)5-4-6-21(23)26/h4-6,11,17-18H,7-10,12-14H2,1-3H3
InChIKeyRMEZWZADVDYXGS-UHFFFAOYSA-N
XLogP4.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate (CID 166534649) is methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cc(C)c(C3CN(c4c(Cl)cccc4Cl)C3)c(C)n2)CC1.
What is the InChIKey of methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate?
The InChIKey is RMEZWZADVDYXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2/c1-15-11-19(14-28-9-7-17(8-10-28)24(30)31-3)27-16(2)22(15)18-12-29(13-18)23-20(25)5-4-6-21(23)26/h4-6,11,17-18H,7-10,12-14H2,1-3H3.
What are the key properties of methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate?
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 462.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166534649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).