12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

C27H35N3O4 — CID 110071245

About 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110071245) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

• Compound Name: 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
• PubChem CID: 110071245
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
• SMILES: CCC(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1
• InChI: InChI=1S/C27H35N3O4/c1-2-25(31)29-15-6-5-11-27(21-34-22-8-7-14-28-20-22)12-16-30(17-13-27)26(32)23-9-3-4-10-24(23)33-19-18-29/h3-4,7-10,14,20H,2,5-6,11-13,15-19,21H2,1H3
• InChIKey: MQVNERWVRHKFBD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

The IUPAC name of 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (CID 110071245) is 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

What is the SMILES notation for 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

The canonical SMILES for 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is CCC(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1.

What is the InChIKey of 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

The InChIKey is MQVNERWVRHKFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-2-25(31)29-15-6-5-11-27(21-34-22-8-7-14-28-20-22)12-16-30(17-13-27)26(32)23-9-3-4-10-24(23)33-19-18-29/h3-4,7-10,14,20H,2,5-6,11-13,15-19,21H2,1H3.

What are the key properties of 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 465.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110071245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).