4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine

C52H39NO4 — CID 122381778

About 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine

4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine (PubChem CID 122381778) has the molecular formula C52H39NO4 and a molecular weight of 741.89 g/mol. Its IUPAC name is 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine
• PubChem CID: 122381778
• Molecular Formula: C52H39NO4
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.29
• IUPAC Name: 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine
• SMILES: COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C42c3cccc4ccc5cccc2c5c34)cc1
• InChI: InChI=1S/C52H39NO4/c1-54-37-21-17-35(18-22-37)51(34-15-19-36(20-16-34)53-27-29-56-30-28-53)26-25-41-49-48(39-24-23-38(55-2)31-42(39)50(41)57-51)40-9-3-4-10-43(40)52(49)44-11-5-7-32-13-14-33-8-6-12-45(52)47(33)46(32)44/h3-26,31H,27-30H2,1-2H3
• InChIKey: WCASUHTZQNMMDC-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine (CID 122381778) is 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine is COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C42c3cccc4ccc5cccc2c5c34)cc1.

What is the InChIKey of 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine?

The InChIKey is WCASUHTZQNMMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NO4/c1-54-37-21-17-35(18-22-37)51(34-15-19-36(20-16-34)53-27-29-56-30-28-53)26-25-41-49-48(39-24-23-38(55-2)31-42(39)50(41)57-51)40-9-3-4-10-43(40)52(49)44-11-5-7-32-13-14-33-8-6-12-45(52)47(33)46(32)44/h3-26,31H,27-30H2,1-2H3.

What are the key properties of 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine?

4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine has a molecular weight of 741.89 g/mol, XLogP of 11.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine is sourced from PubChem (CID 122381778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).