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

C30H34N4O4 — CID 110071279

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

12-(pyridine-2-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110071279) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 12-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
• PubChem CID: 110071279
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: 12-(pyridine-2-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
• SMILES: O=C(c1ccccn1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1
• InChI: InChI=1S/C30H34N4O4/c35-28-25-9-1-2-11-27(25)37-21-20-33(29(36)26-10-3-5-16-32-26)17-6-4-12-30(13-18-34(28)19-14-30)23-38-24-8-7-15-31-22-24/h1-3,5,7-11,15-16,22H,4,6,12-14,17-21,23H2
• InChIKey: HGMNIPCAWLWTKK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (CID 110071279) is 12-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is O=C(c1ccccn1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1.

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

The InChIKey is HGMNIPCAWLWTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c35-28-25-9-1-2-11-27(25)37-21-20-33(29(36)26-10-3-5-16-32-26)17-6-4-12-30(13-18-34(28)19-14-30)23-38-24-8-7-15-31-22-24/h1-3,5,7-11,15-16,22H,4,6,12-14,17-21,23H2.

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

12-(pyridine-2-carbonyl)-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 514.63 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(pyridine-2-carbonyl)-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 110071279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).