5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide

C22H29BrN4O2 — CID 66575763

IUPAC5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCNCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C22H29BrN4O2/c1-13-9-14(2)26-22(29)19(13)12-25-21(28)18-10-16(23)11-20(15(18)3)27(4)17-5-7-24-8-6-17/h9-11,17,24H,5-8,12H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyZYSYFQGXBVUWPU-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.18
Rot. Bonds5

About 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide (PubChem CID 66575763) has the molecular formula C22H29BrN4O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide
PubChem CID66575763
Molecular FormulaC22H29BrN4O2
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCNCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C22H29BrN4O2/c1-13-9-14(2)26-22(29)19(13)12-25-21(28)18-10-16(23)11-20(15(18)3)27(4)17-5-7-24-8-6-17/h9-11,17,24H,5-8,12H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyZYSYFQGXBVUWPU-UHFFFAOYSA-N
XLogP3.18
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide?
The IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide (CID 66575763) is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide.
What is the SMILES notation for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide?
The canonical SMILES for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide is Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCNCC3)c2C)c(=O)[nH]1.
What is the InChIKey of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide?
The InChIKey is ZYSYFQGXBVUWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2/c1-13-9-14(2)26-22(29)19(13)12-25-21(28)18-10-16(23)11-20(15(18)3)27(4)17-5-7-24-8-6-17/h9-11,17,24H,5-8,12H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide?
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide has a molecular weight of 461.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]benzamide is sourced from PubChem (CID 66575763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).