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

C20H22N6O2 — CID 172658589

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

(1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172658589) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172658589
• Molecular Formula: C20H22N6O2
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.18
• IUPAC Name: (1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ncc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)cn1
• InChI: InChI=1S/C20H22N6O2/c1-28-20-23-7-14(8-24-20)10-25-9-13-6-15(12-25)17-3-2-16(18-21-4-5-22-18)19(27)26(17)11-13/h2-5,7-8,13,15H,6,9-12H2,1H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: ITAVBAZNZSQJAW-DZGCQCFKSA-N
• XLogP: 1.66
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172658589) is (1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ncc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)cn1.

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

The InChIKey is ITAVBAZNZSQJAW-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-28-20-23-7-14(8-24-20)10-25-9-13-6-15(12-25)17-3-2-16(18-21-4-5-22-18)19(27)26(17)11-13/h2-5,7-8,13,15H,6,9-12H2,1H3,(H,21,22)/t13-,15+/m0/s1.

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

(1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172658589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).