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

C17H25N5O2 — CID 166265439

IUPACN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide
SMILESC=C1C(NC(=O)C(=O)NC(C)c2ncnn2C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H25N5O2/c1-9-12-6-11(17(12,3)4)7-13(9)21-16(24)15(23)20-10(2)14-18-8-19-22(14)5/h8,10-13H,1,6-7H2,2-5H3,(H,20,23)(H,21,24)/t10?,11-,12+,13?/m1/s1
InChIKeyOVPMVRIXCJXTOW-QBHFIFKDSA-N
MW331.42 g/mol
LogP1.10
Rot. Bonds3

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

N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide (PubChem CID 166265439) 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'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide
PubChem CID166265439
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'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide
SMILESC=C1C(NC(=O)C(=O)NC(C)c2ncnn2C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H25N5O2/c1-9-12-6-11(17(12,3)4)7-13(9)21-16(24)15(23)20-10(2)14-18-8-19-22(14)5/h8,10-13H,1,6-7H2,2-5H3,(H,20,23)(H,21,24)/t10?,11-,12+,13?/m1/s1
InChIKeyOVPMVRIXCJXTOW-QBHFIFKDSA-N
XLogP1.10
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 ≤ 51.10
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'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide?
The IUPAC name of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide (CID 166265439) is N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide.
What is the SMILES notation for N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide?
The canonical SMILES for N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide is C=C1C(NC(=O)C(=O)NC(C)c2ncnn2C)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'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide?
The InChIKey is OVPMVRIXCJXTOW-QBHFIFKDSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-9-12-6-11(17(12,3)4)7-13(9)21-16(24)15(23)20-10(2)14-18-8-19-22(14)5/h8,10-13H,1,6-7H2,2-5H3,(H,20,23)(H,21,24)/t10?,11-,12+,13?/m1/s1.
What are the key properties of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide?
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-N'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide has a molecular weight of 331.42 g/mol, XLogP of 1.10, 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'-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]oxamide is sourced from PubChem (CID 166265439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).