4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

C49H46N2O4 — CID 168851819

About 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (PubChem CID 168851819) has the molecular formula C49H46N2O4 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• PubChem CID: 168851819
• Molecular Formula: C49H46N2O4
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.35
• IUPAC Name: 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• SMILES: COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccc(N6CCOCC6)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
• InChI: InChI=1S/C49H46N2O4/c1-48(2)44-31-34(33-7-5-4-6-8-33)9-19-41(44)45-40-20-16-38(51-25-29-54-30-26-51)32-43(40)47-42(46(45)48)21-22-49(55-47,36-12-17-39(52-3)18-13-36)35-10-14-37(15-11-35)50-23-27-53-28-24-50/h4-22,31-32H,23-30H2,1-3H3
• InChIKey: JAXBUPVHVKOBKX-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	9.84
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-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (CID 168851819) is 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccc(N6CCOCC6)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1.

What is the InChIKey of 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The InChIKey is JAXBUPVHVKOBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N2O4/c1-48(2)44-31-34(33-7-5-4-6-8-33)9-19-41(44)45-40-20-16-38(51-25-29-54-30-26-51)32-43(40)47-42(46(45)48)21-22-49(55-47,36-12-17-39(52-3)18-13-36)35-10-14-37(15-11-35)50-23-27-53-28-24-50/h4-22,31-32H,23-30H2,1-3H3.

What are the key properties of 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine has a molecular weight of 726.92 g/mol, XLogP of 9.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 168851819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).