4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

C30H37N5O — CID 74734370

IUPAC4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)c2ccc(C)cc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H37N5O/c1-4-21(5-2)27-17-28(34-29(33-27)22-10-13-31-14-11-22)26-19-35-15-12-24(26)16-25(35)18-32-30(36)23-8-6-20(3)7-9-23/h6-11,13-14,17,21,24-26H,4-5,12,15-16,18-19H2,1-3H3,(H,32,36)
InChIKeyBTMPYSWJFQFJEX-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.36
Rot. Bonds8

About 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 74734370) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
PubChem CID74734370
Molecular FormulaC30H37N5O
Molecular Weight483.66 g/mol
Exact Mass483.30
IUPAC Name4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)c2ccc(C)cc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H37N5O/c1-4-21(5-2)27-17-28(34-29(33-27)22-10-13-31-14-11-22)26-19-35-15-12-24(26)16-25(35)18-32-30(36)23-8-6-20(3)7-9-23/h6-11,13-14,17,21,24-26H,4-5,12,15-16,18-19H2,1-3H3,(H,32,36)
InChIKeyBTMPYSWJFQFJEX-UHFFFAOYSA-N
XLogP5.36
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The IUPAC name of 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 74734370) is 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The canonical SMILES for 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is CCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)c2ccc(C)cc2)nc(-c2ccncc2)n1.
What is the InChIKey of 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The InChIKey is BTMPYSWJFQFJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O/c1-4-21(5-2)27-17-28(34-29(33-27)22-10-13-31-14-11-22)26-19-35-15-12-24(26)16-25(35)18-32-30(36)23-8-6-20(3)7-9-23/h6-11,13-14,17,21,24-26H,4-5,12,15-16,18-19H2,1-3H3,(H,32,36).
What are the key properties of 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 483.66 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 74734370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).