6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene

C31H37NO — CID 59941407

About 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene

6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene (PubChem CID 59941407) has the molecular formula C31H37NO and a molecular weight of 439.64 g/mol. Its IUPAC name is 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene.

Molecular Properties

• Compound Name: 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene
• PubChem CID: 59941407
• Molecular Formula: C31H37NO
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.29
• IUPAC Name: 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene
• SMILES: CCC1=c2c(cc3c(c2C)Oc2cc4c(cc2C=3C)C(C)=CC(C)(C)N4CC)C=CC1(C)C
• InChI: InChI=1S/C31H37NO/c1-10-25-28-20(5)29-24(14-21(28)12-13-30(25,6)7)19(4)23-15-22-18(3)17-31(8,9)32(11-2)26(22)16-27(23)33-29/h12-17H,10-11H2,1-9H3
• InChIKey: GUFPRWMQHVZADO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene?

The IUPAC name of 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene (CID 59941407) is 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene.

What is the SMILES notation for 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene?

The canonical SMILES for 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene is CCC1=c2c(cc3c(c2C)Oc2cc4c(cc2C=3C)C(C)=CC(C)(C)N4CC)C=CC1(C)C.

What is the InChIKey of 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene?

The InChIKey is GUFPRWMQHVZADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO/c1-10-25-28-20(5)29-24(14-21(28)12-13-30(25,6)7)19(4)23-15-22-18(3)17-31(8,9)32(11-2)26(22)16-27(23)33-29/h12-17H,10-11H2,1-9H3.

What are the key properties of 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene?

6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene has a molecular weight of 439.64 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene is sourced from PubChem (CID 59941407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).