15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C33H44N4O2 — CID 110072564

About 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072564) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072564
• Molecular Formula: C33H44N4O2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.35
• IUPAC Name: 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: CC(C)c1nccn1CCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2
• InChI: InChI=1S/C33H44N4O2/c1-25(2)32-34-15-18-37(32)17-7-14-35-33(38)29-12-13-31-30(22-29)21-27-8-6-9-28(20-27)24-36(23-26-10-11-26)16-4-3-5-19-39-31/h6,8-9,12-13,15,18,20,22,25-26H,3-5,7,10-11,14,16-17,19,21,23-24H2,1-2H3,(H,35,38)
• InChIKey: KKSBXYJOGKTILE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072564) is 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-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-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CC(C)c1nccn1CCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2.

What is the InChIKey of 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is KKSBXYJOGKTILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-25(2)32-34-15-18-37(32)17-7-14-35-33(38)29-12-13-31-30(22-29)21-27-8-6-9-28(20-27)24-36(23-26-10-11-26)16-4-3-5-19-39-31/h6,8-9,12-13,15,18,20,22,25-26H,3-5,7,10-11,14,16-17,19,21,23-24H2,1-2H3,(H,35,38).

What are the key properties of 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).