4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine

C49H50N2O3 — CID 142081128

About 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine

4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine (PubChem CID 142081128) has the molecular formula C49H50N2O3 and a molecular weight of 714.95 g/mol. Its IUPAC name is 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine
• PubChem CID: 142081128
• Molecular Formula: C49H50N2O3
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.38
• IUPAC Name: 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine
• SMILES: C1=CC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)Oc2c1c1c(c3ccccc23)-c2ccc(N3CCOCC3)cc2C12C1CCCCC2CCC1
• InChI: InChI=1S/C49H50N2O3/c1-2-9-34(10-3-1)48(35-17-19-38(20-18-35)50-25-29-52-30-26-50)24-23-43-46-45(40-15-6-7-16-41(40)47(43)54-48)42-22-21-39(51-27-31-53-32-28-51)33-44(42)49(46)36-11-4-5-12-37(49)14-8-13-36/h1-3,6-7,9-10,15-24,33,36-37H,4-5,8,11-14,25-32H2
• InChIKey: PORKTJNUTQBFLE-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	10.12
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine?

The IUPAC name of 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine (CID 142081128) is 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine.

What is the SMILES notation for 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine?

The canonical SMILES for 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine is C1=CC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)Oc2c1c1c(c3ccccc23)-c2ccc(N3CCOCC3)cc2C12C1CCCCC2CCC1.

What is the InChIKey of 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine?

The InChIKey is PORKTJNUTQBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2O3/c1-2-9-34(10-3-1)48(35-17-19-38(20-18-35)50-25-29-52-30-26-50)24-23-43-46-45(40-15-6-7-16-41(40)47(43)54-48)42-22-21-39(51-27-31-53-32-28-51)33-44(42)49(46)36-11-4-5-12-37(49)14-8-13-36/h1-3,6-7,9-10,15-24,33,36-37H,4-5,8,11-14,25-32H2.

What are the key properties of 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine?

4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine has a molecular weight of 714.95 g/mol, XLogP of 10.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine is sourced from PubChem (CID 142081128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).