3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide

C27H39BrN4O2 — CID 89409615

IUPAC3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide
SMILESCCN(c1cc(Br)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C27H39BrN4O2/c1-8-32(21-11-9-20(10-12-21)31(6)7)24-14-23(28)18(4)25(19(24)5)27(34)29-15-22-16(2)13-17(3)30-26(22)33/h13-14,20-21H,8-12,15H2,1-7H3,(H,29,34)(H,30,33)
InChIKeyOMFMKHWAFMWBAL-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.00
Rot. Bonds7

About 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide

3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide (PubChem CID 89409615) has the molecular formula C27H39BrN4O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound Name3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide
PubChem CID89409615
Molecular FormulaC27H39BrN4O2
Molecular Weight531.54 g/mol
Exact Mass530.23
IUPAC Name3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide
SMILESCCN(c1cc(Br)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C27H39BrN4O2/c1-8-32(21-11-9-20(10-12-21)31(6)7)24-14-23(28)18(4)25(19(24)5)27(34)29-15-22-16(2)13-17(3)30-26(22)33/h13-14,20-21H,8-12,15H2,1-7H3,(H,29,34)(H,30,33)
InChIKeyOMFMKHWAFMWBAL-UHFFFAOYSA-N
XLogP5.00
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide?
The IUPAC name of 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide (CID 89409615) is 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide.
What is the SMILES notation for 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide?
The canonical SMILES for 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide is CCN(c1cc(Br)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide?
The InChIKey is OMFMKHWAFMWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BrN4O2/c1-8-32(21-11-9-20(10-12-21)31(6)7)24-14-23(28)18(4)25(19(24)5)27(34)29-15-22-16(2)13-17(3)30-26(22)33/h13-14,20-21H,8-12,15H2,1-7H3,(H,29,34)(H,30,33).
What are the key properties of 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide?
3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide has a molecular weight of 531.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 89409615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).