N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide

C17H25N5O2 — CID 166272262

IUPACN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide
SMILESC=C1C(NC(=O)C(=O)Nc2nc(CC)n(C)n2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H25N5O2/c1-6-13-19-16(21-22(13)5)20-15(24)14(23)18-12-8-10-7-11(9(12)2)17(10,3)4/h10-12H,2,6-8H2,1,3-5H3,(H,18,23)(H,20,21,24)/t10-,11+,12?/m1/s1
InChIKeyBSHPJDGLRKWWSQ-UBNQGINQSA-N
MW331.42 g/mol
LogP1.42
Rot. Bonds3

About N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide

N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide (PubChem CID 166272262) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide.

Molecular Properties

Compound NameN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide
PubChem CID166272262
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide
SMILESC=C1C(NC(=O)C(=O)Nc2nc(CC)n(C)n2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H25N5O2/c1-6-13-19-16(21-22(13)5)20-15(24)14(23)18-12-8-10-7-11(9(12)2)17(10,3)4/h10-12H,2,6-8H2,1,3-5H3,(H,18,23)(H,20,21,24)/t10-,11+,12?/m1/s1
InChIKeyBSHPJDGLRKWWSQ-UBNQGINQSA-N
XLogP1.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide?
The IUPAC name of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide (CID 166272262) is N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide.
What is the SMILES notation for N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide?
The canonical SMILES for N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide is C=C1C(NC(=O)C(=O)Nc2nc(CC)n(C)n2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide?
The InChIKey is BSHPJDGLRKWWSQ-UBNQGINQSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-6-13-19-16(21-22(13)5)20-15(24)14(23)18-12-8-10-7-11(9(12)2)17(10,3)4/h10-12H,2,6-8H2,1,3-5H3,(H,18,23)(H,20,21,24)/t10-,11+,12?/m1/s1.
What are the key properties of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide?
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide has a molecular weight of 331.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)oxamide is sourced from PubChem (CID 166272262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).