(1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H25N5O2 — CID 172658328

About (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172658328) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172658328
• Molecular Formula: C23H25N5O2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.20
• IUPAC Name: (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1nccn1CCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2
• InChI: InChI=1S/C23H25N5O2/c1-16-24-7-9-26(16)8-5-22(29)27-13-17-10-19(15-27)21-11-18(12-23(30)28(21)14-17)20-4-2-3-6-25-20/h2-4,6-7,9,11-12,17,19H,5,8,10,13-15H2,1H3/t17-,19+/m0/s1
• InChIKey: YGIQNHYWDBIJIU-PKOBYXMFSA-N
• XLogP: 2.45
• TPSA: 73.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172658328) is (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nccn1CCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is YGIQNHYWDBIJIU-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16-24-7-9-26(16)8-5-22(29)27-13-17-10-19(15-27)21-11-18(12-23(30)28(21)14-17)20-4-2-3-6-25-20/h2-4,6-7,9,11-12,17,19H,5,8,10,13-15H2,1H3/t17-,19+/m0/s1.

What are the key properties of (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 403.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172658328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).