12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C24H28N4O3 — CID 163094133

About 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 163094133) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

• Compound Name: 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• PubChem CID: 163094133
• Molecular Formula: C24H28N4O3
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.22
• IUPAC Name: 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• SMILES: CC(=O)N1CCC(N2CC3CC2C(=O)N(Cc2ccccn2)c2ccccc2O3)CC1
• InChI: InChI=1S/C24H28N4O3/c1-17(29)26-12-9-19(10-13-26)27-16-20-14-22(27)24(30)28(15-18-6-4-5-11-25-18)21-7-2-3-8-23(21)31-20/h2-8,11,19-20,22H,9-10,12-16H2,1H3
• InChIKey: WTNZZJNUNBFNTR-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The IUPAC name of 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 163094133) is 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

What is the SMILES notation for 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The canonical SMILES for 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is CC(=O)N1CCC(N2CC3CC2C(=O)N(Cc2ccccn2)c2ccccc2O3)CC1.

What is the InChIKey of 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The InChIKey is WTNZZJNUNBFNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(29)26-12-9-19(10-13-26)27-16-20-14-22(27)24(30)28(15-18-6-4-5-11-25-18)21-7-2-3-8-23(21)31-20/h2-8,11,19-20,22H,9-10,12-16H2,1H3.

What are the key properties of 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 420.51 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 163094133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).