N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C34H43N3O3 — CID 155993853

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

N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 155993853) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-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-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 155993853
• Molecular Formula: C34H43N3O3
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: CC(C)N1CCOCCOc2ccc(C(=O)NCc3cccc(N4CCCCC4)c3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C34H43N3O3/c1-26(2)37-16-17-39-18-19-40-33-13-12-30(23-31(33)21-27-8-6-10-29(20-27)25-37)34(38)35-24-28-9-7-11-32(22-28)36-14-4-3-5-15-36/h6-13,20,22-23,26H,3-5,14-19,21,24-25H2,1-2H3,(H,35,38)
• InChIKey: JRLXOWSEHLQQFZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-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-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 155993853) is N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-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-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-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-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CC(C)N1CCOCCOc2ccc(C(=O)NCc3cccc(N4CCCCC4)c3)cc2Cc2cccc(c2)C1.

What is the InChIKey of N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-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 JRLXOWSEHLQQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-26(2)37-16-17-39-18-19-40-33-13-12-30(23-31(33)21-27-8-6-10-29(20-27)25-37)34(38)35-24-28-9-7-11-32(22-28)36-14-4-3-5-15-36/h6-13,20,22-23,26H,3-5,14-19,21,24-25H2,1-2H3,(H,35,38).

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

N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-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 541.74 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-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 155993853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).