4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine

C43H44N2O4 — CID 163700602

About 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine

4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine (PubChem CID 163700602) has the molecular formula C43H44N2O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine
• PubChem CID: 163700602
• Molecular Formula: C43H44N2O4
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.33
• IUPAC Name: 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine
• SMILES: COc1cc2c3c(c4c(c2cc1N1CCOCC1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C(C)(C)C1C=CC=CC31
• InChI: InChI=1S/C43H44N2O4/c1-42(2)36-12-8-7-11-32(36)39-34-28-38(46-3)37(45-21-25-48-26-22-45)27-35(34)41-33(40(39)42)17-18-43(49-41,29-9-5-4-6-10-29)30-13-15-31(16-14-30)44-19-23-47-24-20-44/h4-18,27-28,32,36H,19-26H2,1-3H3
• InChIKey: KAQIOUVABGEMHS-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine?

The IUPAC name of 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine (CID 163700602) is 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine is COc1cc2c3c(c4c(c2cc1N1CCOCC1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C(C)(C)C1C=CC=CC31.

What is the InChIKey of 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine?

The InChIKey is KAQIOUVABGEMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O4/c1-42(2)36-12-8-7-11-32(36)39-34-28-38(46-3)37(45-21-25-48-26-22-45)27-35(34)41-33(40(39)42)17-18-43(49-41,29-9-5-4-6-10-29)30-13-15-31(16-14-30)44-19-23-47-24-20-44/h4-18,27-28,32,36H,19-26H2,1-3H3.

What are the key properties of 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine?

4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine has a molecular weight of 652.84 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(11-methoxy-21,21-dimethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,16,18-octaen-5-yl)phenyl]morpholine is sourced from PubChem (CID 163700602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).