15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C31H32N4O3 — CID 155993848

About 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 155993848) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 155993848
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: O=C(NCc1ccncc1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2
• InChI: InChI=1S/C31H32N4O3/c36-31(34-21-24-9-12-32-13-10-24)27-7-8-30-28(20-27)19-25-4-3-5-26(18-25)22-35(14-15-37-16-17-38-30)23-29-6-1-2-11-33-29/h1-13,18,20H,14-17,19,21-23H2,(H,34,36)
• InChIKey: FIUJKQXDNYBCPI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 155993848) is 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

What is the SMILES notation for 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is O=C(NCc1ccncc1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2.

What is the InChIKey of 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is FIUJKQXDNYBCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c36-31(34-21-24-9-12-32-13-10-24)27-7-8-30-28(20-27)19-25-4-3-5-26(18-25)22-35(14-15-37-16-17-38-30)23-29-6-1-2-11-33-29/h1-13,18,20H,14-17,19,21-23H2,(H,34,36).

What are the key properties of 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 155993848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).