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

C31H38N4O3 — CID 110072597

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

N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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 110072597) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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: N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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: 110072597
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: N-(1-methylpiperidin-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: CN1CCC(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(Cc2ccccn2)CCOCCO3)CC1
• InChI: InChI=1S/C31H38N4O3/c1-34-13-10-28(11-14-34)33-31(36)26-8-9-30-27(21-26)20-24-5-4-6-25(19-24)22-35(15-16-37-17-18-38-30)23-29-7-2-3-12-32-29/h2-9,12,19,21,28H,10-11,13-18,20,22-23H2,1H3,(H,33,36)
• InChIKey: RSQNSBDJTBQBDT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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 N-(1-methylpiperidin-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072597) is N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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 N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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 N-(1-methylpiperidin-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CN1CCC(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(Cc2ccccn2)CCOCCO3)CC1.

What is the InChIKey of N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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 RSQNSBDJTBQBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-34-13-10-28(11-14-34)33-31(36)26-8-9-30-27(21-26)20-24-5-4-6-25(19-24)22-35(15-16-37-17-18-38-30)23-29-7-2-3-12-32-29/h2-9,12,19,21,28H,10-11,13-18,20,22-23H2,1H3,(H,33,36).

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

N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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 514.67 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-15-(pyridin-2-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 110072597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).