(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H27N3O3 — CID 163169343

About (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163169343) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 163169343
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(=O)N1CCC(N2C[C@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)CC1
• InChI: InChI=1S/C22H27N3O3/c1-15(26)23-8-6-18(7-9-23)24-12-16-11-17(14-24)20-5-4-19(21-3-2-10-28-21)22(27)25(20)13-16/h2-5,10,16-18H,6-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: USQZMJJJRLMZES-IAGOWNOFSA-N
• XLogP: 2.54
• TPSA: 58.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163169343) is (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1CCC(N2C[C@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)CC1.

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

The InChIKey is USQZMJJJRLMZES-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(26)23-8-6-18(7-9-23)24-12-16-11-17(14-24)20-5-4-19(21-3-2-10-28-21)22(27)25(20)13-16/h2-5,10,16-18H,6-9,11-14H2,1H3/t16-,17-/m1/s1.

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

(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 381.48 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163169343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).