(1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C23H26N6O2 — CID 175643551

About (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175643551) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• PubChem CID: 175643551
• Molecular Formula: C23H26N6O2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.21
• IUPAC Name: (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• SMILES: CN(Cc1ncc[nH]1)C(=O)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccccn2)C1
• InChI: InChI=1S/C23H26N6O2/c1-27(15-21-25-8-9-26-21)22(30)19-5-6-20-17-10-16(12-29(20)23(19)31)11-28(13-17)14-18-4-2-3-7-24-18/h2-9,16-17H,10-15H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: XIKZNRXQXAUKIV-DLBZAZTESA-N
• XLogP: 1.86
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The IUPAC name of (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175643551) is (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

What is the SMILES notation for (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The canonical SMILES for (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is CN(Cc1ncc[nH]1)C(=O)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccccn2)C1.

What is the InChIKey of (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The InChIKey is XIKZNRXQXAUKIV-DLBZAZTESA-N. The full InChI is InChI=1S/C23H26N6O2/c1-27(15-21-25-8-9-26-21)22(30)19-5-6-20-17-10-16(12-29(20)23(19)31)11-28(13-17)14-18-4-2-3-7-24-18/h2-9,16-17H,10-15H2,1H3,(H,25,26)/t16-,17+/m0/s1.

What are the key properties of (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

(1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175643551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).