N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide

C22H27N3O — CID 46863189

IUPACN-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide
SMILESCc1cc(C(NC(=O)c2c(C)cccc2C)C23CCC(CC2)N3)ccn1
InChIInChI=1S/C22H27N3O/c1-14-5-4-6-15(2)19(14)21(26)24-20(17-9-12-23-16(3)13-17)22-10-7-18(25-22)8-11-22/h4-6,9,12-13,18,20,25H,7-8,10-11H2,1-3H3,(H,24,26)
InChIKeyWLHDFVVAPBYYJV-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.76
Rot. Bonds4

About N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide

N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide (PubChem CID 46863189) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide
PubChem CID46863189
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC NameN-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide
SMILESCc1cc(C(NC(=O)c2c(C)cccc2C)C23CCC(CC2)N3)ccn1
InChIInChI=1S/C22H27N3O/c1-14-5-4-6-15(2)19(14)21(26)24-20(17-9-12-23-16(3)13-17)22-10-7-18(25-22)8-11-22/h4-6,9,12-13,18,20,25H,7-8,10-11H2,1-3H3,(H,24,26)
InChIKeyWLHDFVVAPBYYJV-UHFFFAOYSA-N
XLogP3.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide (CID 46863189) is N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide is Cc1cc(C(NC(=O)c2c(C)cccc2C)C23CCC(CC2)N3)ccn1.
What is the InChIKey of N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide?
The InChIKey is WLHDFVVAPBYYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-14-5-4-6-15(2)19(14)21(26)24-20(17-9-12-23-16(3)13-17)22-10-7-18(25-22)8-11-22/h4-6,9,12-13,18,20,25H,7-8,10-11H2,1-3H3,(H,24,26).
What are the key properties of N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide?
N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide has a molecular weight of 349.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 46863189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).