4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine

C39H35NO2 — CID 142468683

About 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine

4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine (PubChem CID 142468683) has the molecular formula C39H35NO2 and a molecular weight of 549.71 g/mol. Its IUPAC name is 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine
• PubChem CID: 142468683
• Molecular Formula: C39H35NO2
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.27
• IUPAC Name: 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine
• SMILES: Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C3
• InChI: InChI=1S/C39H35NO2/c1-26-13-18-32-34(25-26)38(2,3)36-33-19-20-39(27-9-5-4-6-10-27,42-37(33)31-12-8-7-11-30(31)35(32)36)28-14-16-29(17-15-28)40-21-23-41-24-22-40/h4-20,25H,21-24H2,1-3H3
• InChIKey: PAPPTRRPMHGEBX-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine?

The IUPAC name of 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine (CID 142468683) is 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine is Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C3.

What is the InChIKey of 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine?

The InChIKey is PAPPTRRPMHGEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO2/c1-26-13-18-32-34(25-26)38(2,3)36-33-19-20-39(27-9-5-4-6-10-27,42-37(33)31-12-8-7-11-30(31)35(32)36)28-14-16-29(17-15-28)40-21-23-41-24-22-40/h4-20,25H,21-24H2,1-3H3.

What are the key properties of 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine?

4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine has a molecular weight of 549.71 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine is sourced from PubChem (CID 142468683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).