(1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H22N6O — CID 175645956

About (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175645956) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175645956
• Molecular Formula: C20H22N6O
• Molecular Weight: 362.44 g/mol
• Exact Mass: 362.19
• IUPAC Name: (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1cnc(Cn2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cn1
• InChI: InChI=1S/C20H22N6O/c1-13-7-24-16(10-23-13)12-25-5-4-22-19(25)17-2-3-18-15-6-14(8-21-9-15)11-26(18)20(17)27/h2-5,7,10,14-15,21H,6,8-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: YXORNZZPNFOELR-LSDHHAIUSA-N
• XLogP: 1.57
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.44
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175645956) is (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cnc(Cn2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cn1.

What is the InChIKey of (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is YXORNZZPNFOELR-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-7-24-16(10-23-13)12-25-5-4-22-19(25)17-2-3-18-15-6-14(8-21-9-15)11-26(18)20(17)27/h2-5,7,10,14-15,21H,6,8-9,11-12H2,1H3/t14-,15+/m0/s1.

What are the key properties of (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 362.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175645956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).