2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide

C28H34N4O — CID 46852926

IUPAC2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
SMILESCc1cccc(C)c1C(=O)NC(c1cccc(-c2cnn(C)c2)c1)C12CCC(CC1)CN2C
InChIInChI=1S/C28H34N4O/c1-19-7-5-8-20(2)25(19)27(33)30-26(28-13-11-21(12-14-28)17-31(28)3)23-10-6-9-22(15-23)24-16-29-32(4)18-24/h5-10,15-16,18,21,26H,11-14,17H2,1-4H3,(H,30,33)
InChIKeyLATPANDAAPVGDM-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.05
Rot. Bonds5

About 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide

2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide (PubChem CID 46852926) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
PubChem CID46852926
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
SMILESCc1cccc(C)c1C(=O)NC(c1cccc(-c2cnn(C)c2)c1)C12CCC(CC1)CN2C
InChIInChI=1S/C28H34N4O/c1-19-7-5-8-20(2)25(19)27(33)30-26(28-13-11-21(12-14-28)17-31(28)3)23-10-6-9-22(15-23)24-16-29-32(4)18-24/h5-10,15-16,18,21,26H,11-14,17H2,1-4H3,(H,30,33)
InChIKeyLATPANDAAPVGDM-UHFFFAOYSA-N
XLogP5.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
The IUPAC name of 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide (CID 46852926) is 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide is Cc1cccc(C)c1C(=O)NC(c1cccc(-c2cnn(C)c2)c1)C12CCC(CC1)CN2C.
What is the InChIKey of 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
The InChIKey is LATPANDAAPVGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-19-7-5-8-20(2)25(19)27(33)30-26(28-13-11-21(12-14-28)17-31(28)3)23-10-6-9-22(15-23)24-16-29-32(4)18-24/h5-10,15-16,18,21,26H,11-14,17H2,1-4H3,(H,30,33).
What are the key properties of 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide has a molecular weight of 442.61 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 46852926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).