2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate

C50H51NO6 — CID 164811309

About 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate

2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 164811309) has the molecular formula C50H51NO6 and a molecular weight of 761.96 g/mol. Its IUPAC name is 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate
• PubChem CID: 164811309
• Molecular Formula: C50H51NO6
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.37
• IUPAC Name: 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccc(C2(c3ccc(N4CCOCC4)cc3)CCc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C42CC3CCCCC3C2)cc1
• InChI: InChI=1S/C50H51NO6/c1-3-45(52)56-29-28-55-38-18-14-36(15-19-38)50(35-12-16-37(17-13-35)51-24-26-54-27-25-51)23-22-42-47-46(40-21-20-39(53-2)30-43(40)48(42)57-50)41-10-6-7-11-44(41)49(47)31-33-8-4-5-9-34(33)32-49/h3,6-7,10-21,30,33-34H,1,4-5,8-9,22-29,31-32H2,2H3
• InChIKey: AZSWFHDJDGMXMI-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate (CID 164811309) is 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C2(c3ccc(N4CCOCC4)cc3)CCc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C42CC3CCCCC3C2)cc1.

What is the InChIKey of 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate?

The InChIKey is AZSWFHDJDGMXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51NO6/c1-3-45(52)56-29-28-55-38-18-14-36(15-19-38)50(35-12-16-37(17-13-35)51-24-26-54-27-25-51)23-22-42-47-46(40-21-20-39(53-2)30-43(40)48(42)57-50)41-10-6-7-11-44(41)49(47)31-33-8-4-5-9-34(33)32-49/h3,6-7,10-21,30,33-34H,1,4-5,8-9,22-29,31-32H2,2H3.

What are the key properties of 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate?

2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 761.96 g/mol, XLogP of 9.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 164811309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).