N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C18H27N5O2 — CID 166279729

IUPACN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESC=C1C(NC(=O)N2CCn3c(COC)nnc3C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H27N5O2/c1-11-13-7-12(18(13,2)3)8-14(11)19-17(24)22-5-6-23-15(9-22)20-21-16(23)10-25-4/h12-14H,1,5-10H2,2-4H3,(H,19,24)/t12-,13+,14?/m1/s1
InChIKeyWNWXHCITFOOHNL-AMIUJLCOSA-N
MW345.45 g/mol
LogP1.94
Rot. Bonds3

About N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 166279729) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID166279729
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESC=C1C(NC(=O)N2CCn3c(COC)nnc3C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H27N5O2/c1-11-13-7-12(18(13,2)3)8-14(11)19-17(24)22-5-6-23-15(9-22)20-21-16(23)10-25-4/h12-14H,1,5-10H2,2-4H3,(H,19,24)/t12-,13+,14?/m1/s1
InChIKeyWNWXHCITFOOHNL-AMIUJLCOSA-N
XLogP1.94
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 166279729) is N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is C=C1C(NC(=O)N2CCn3c(COC)nnc3C2)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]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is WNWXHCITFOOHNL-AMIUJLCOSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-11-13-7-12(18(13,2)3)8-14(11)19-17(24)22-5-6-23-15(9-22)20-21-16(23)10-25-4/h12-14H,1,5-10H2,2-4H3,(H,19,24)/t12-,13+,14?/m1/s1.
What are the key properties of N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 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]-3-(methoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 166279729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).