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

C22H29N3O2 — CID 172655298

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

(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172655298) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172655298
• Molecular Formula: C22H29N3O2
• Molecular Weight: 367.49 g/mol
• Exact Mass: 367.23
• IUPAC Name: (1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(CN2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccco2)C1
• InChI: InChI=1S/C22H29N3O2/c26-22-18(14-23-8-2-1-3-9-23)6-7-21-19-11-17(13-25(21)22)12-24(15-19)16-20-5-4-10-27-20/h4-7,10,17,19H,1-3,8-9,11-16H2/t17-,19+/m0/s1
• InChIKey: VZLIMINGOBNTAT-PKOBYXMFSA-N
• XLogP: 3.05
• TPSA: 41.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.49
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172655298) is (1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(CN2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccco2)C1.

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

The InChIKey is VZLIMINGOBNTAT-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-22-18(14-23-8-2-1-3-9-23)6-7-21-19-11-17(13-25(21)22)12-24(15-19)16-20-5-4-10-27-20/h4-7,10,17,19H,1-3,8-9,11-16H2/t17-,19+/m0/s1.

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

(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 367.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172655298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).