(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H28N6O2 — CID 175645781

About (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175645781) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175645781
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(Cc1ccoc1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cn(C)nn2)C1
• InChI: InChI=1S/C22H28N6O2/c1-25(8-16-5-6-30-15-16)11-18-3-4-21-19-7-17(10-28(21)22(18)29)9-27(12-19)14-20-13-26(2)24-23-20/h3-6,13,15,17,19H,7-12,14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: KWFYPOWIYYDLPI-PKOBYXMFSA-N
• XLogP: 1.82
• TPSA: 72.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175645781) is (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-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-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1ccoc1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cn(C)nn2)C1.

What is the InChIKey of (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is KWFYPOWIYYDLPI-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-25(8-16-5-6-30-15-16)11-18-3-4-21-19-7-17(10-28(21)22(18)29)9-27(12-19)14-20-13-26(2)24-23-20/h3-6,13,15,17,19H,7-12,14H2,1-2H3/t17-,19+/m0/s1.

What are the key properties of (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 408.51 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175645781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).