6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene

C34H40N4O — CID 58291564

About 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene

6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene (PubChem CID 58291564) has the molecular formula C34H40N4O and a molecular weight of 520.72 g/mol. Its IUPAC name is 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene.

Molecular Properties

• Compound Name: 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene
• PubChem CID: 58291564
• Molecular Formula: C34H40N4O
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.32
• IUPAC Name: 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene
• SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccnc1C)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2C
• InChI: InChI=1S/C34H40N4O/c1-10-37-27-16-29-25(14-23(27)20(3)18-33(37,6)7)31(32-22(5)35-12-13-36-32)26-15-24-21(4)19-34(8,9)38(11-2)28(24)17-30(26)39-29/h12-19,31H,10-11H2,1-9H3
• InChIKey: RCCLMZJIWSZNPW-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene?

The IUPAC name of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene (CID 58291564) is 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene.

What is the SMILES notation for 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene?

The canonical SMILES for 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccnc1C)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2C.

What is the InChIKey of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene?

The InChIKey is RCCLMZJIWSZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O/c1-10-37-27-16-29-25(14-23(27)20(3)18-33(37,6)7)31(32-22(5)35-12-13-36-32)26-15-24-21(4)19-34(8,9)38(11-2)28(24)17-30(26)39-29/h12-19,31H,10-11H2,1-9H3.

What are the key properties of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene?

6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene has a molecular weight of 520.72 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene is sourced from PubChem (CID 58291564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).