2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

C27H39N5O3 — CID 76663259

IUPAC2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCC(C)C(=O)N1CC(C)N(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)C(C)C1
InChIInChI=1S/C27H39N5O3/c1-16(2)26(34)31-14-17(3)32(18(4)15-31)27-29-24-22(10-7-11-23(24)35-27)25(33)28-19-12-20-8-6-9-21(13-19)30(20)5/h7,10-11,16-21H,6,8-9,12-15H2,1-5H3,(H,28,33)
InChIKeyQXJUZRCYQOEGHL-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.65
Rot. Bonds4

About 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 76663259) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID76663259
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCC(C)C(=O)N1CC(C)N(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)C(C)C1
InChIInChI=1S/C27H39N5O3/c1-16(2)26(34)31-14-17(3)32(18(4)15-31)27-29-24-22(10-7-11-23(24)35-27)25(33)28-19-12-20-8-6-9-21(13-19)30(20)5/h7,10-11,16-21H,6,8-9,12-15H2,1-5H3,(H,28,33)
InChIKeyQXJUZRCYQOEGHL-UHFFFAOYSA-N
XLogP3.65
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 76663259) is 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is CC(C)C(=O)N1CC(C)N(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)C(C)C1.
What is the InChIKey of 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is QXJUZRCYQOEGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-16(2)26(34)31-14-17(3)32(18(4)15-31)27-29-24-22(10-7-11-23(24)35-27)25(33)28-19-12-20-8-6-9-21(13-19)30(20)5/h7,10-11,16-21H,6,8-9,12-15H2,1-5H3,(H,28,33).
What are the key properties of 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 76663259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).