2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide

C16H26N4O2 — CID 129432128

IUPAC2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(C)[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)n(C)n1
InChIInChI=1S/C16H26N4O2/c1-10-8-12(20(5)18-10)17-13(21)9-19(4)14-11-6-7-22-15(11)16(14,2)3/h8,11,14-15H,6-7,9H2,1-5H3,(H,17,21)/t11-,14+,15+/m0/s1
InChIKeyCIQZTOYOGOZSEW-NILFDRSVSA-N
MW306.41 g/mol
LogP1.41
Rot. Bonds4

About 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide

2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide (PubChem CID 129432128) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
PubChem CID129432128
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(C)[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)n(C)n1
InChIInChI=1S/C16H26N4O2/c1-10-8-12(20(5)18-10)17-13(21)9-19(4)14-11-6-7-22-15(11)16(14,2)3/h8,11,14-15H,6-7,9H2,1-5H3,(H,17,21)/t11-,14+,15+/m0/s1
InChIKeyCIQZTOYOGOZSEW-NILFDRSVSA-N
XLogP1.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide (CID 129432128) is 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide is Cc1cc(NC(=O)CN(C)[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)n(C)n1.
What is the InChIKey of 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The InChIKey is CIQZTOYOGOZSEW-NILFDRSVSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-10-8-12(20(5)18-10)17-13(21)9-19(4)14-11-6-7-22-15(11)16(14,2)3/h8,11,14-15H,6-7,9H2,1-5H3,(H,17,21)/t11-,14+,15+/m0/s1.
What are the key properties of 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide has a molecular weight of 306.41 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide is sourced from PubChem (CID 129432128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).