[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone

C15H15N5O — CID 110196616

IUPAC[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)c1cnccn1
InChIInChI=1S/C15H15N5O/c1-9-18-7-11-12(19-9)6-10-2-3-14(11)20(10)15(21)13-8-16-4-5-17-13/h4-5,7-8,10,14H,2-3,6H2,1H3/t10-,14+/m0/s1
InChIKeyVGSILGZICWBTFC-IINYFYTJSA-N
MW281.32 g/mol
LogP1.48
Rot. Bonds1

About [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone

[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone (PubChem CID 110196616) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone
PubChem CID110196616
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)c1cnccn1
InChIInChI=1S/C15H15N5O/c1-9-18-7-11-12(19-9)6-10-2-3-14(11)20(10)15(21)13-8-16-4-5-17-13/h4-5,7-8,10,14H,2-3,6H2,1H3/t10-,14+/m0/s1
InChIKeyVGSILGZICWBTFC-IINYFYTJSA-N
XLogP1.48
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone (CID 110196616) is [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone is Cc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)c1cnccn1.
What is the InChIKey of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone?
The InChIKey is VGSILGZICWBTFC-IINYFYTJSA-N. The full InChI is InChI=1S/C15H15N5O/c1-9-18-7-11-12(19-9)6-10-2-3-14(11)20(10)15(21)13-8-16-4-5-17-13/h4-5,7-8,10,14H,2-3,6H2,1H3/t10-,14+/m0/s1.
What are the key properties of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone?
[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone has a molecular weight of 281.32 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 110196616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).