4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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

C41H36N2O4 — CID 168851616

About 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 168851616) has the molecular formula C41H36N2O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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: 168851616
• Molecular Formula: C41H36N2O4
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.27
• IUPAC Name: 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)ccc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
• InChI: InChI=1S/C41H36N2O4/c1-40(2)36-24-28(42-3)10-16-33(36)37-32-17-15-31(45-5)25-35(32)39-34(38(37)40)18-19-41(47-39,27-8-13-30(44-4)14-9-27)26-6-11-29(12-7-26)43-20-22-46-23-21-43/h6-19,24-25H,20-23H2,1-2,4-5H3
• InChIKey: UDUQZPHVZMHABE-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 44.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	8.90
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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 168851616) is 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)ccc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(N2CCOCC2)cc1)C=C3.

What is the InChIKey of 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 UDUQZPHVZMHABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O4/c1-40(2)36-24-28(42-3)10-16-33(36)37-32-17-15-31(45-5)25-35(32)39-34(38(37)40)18-19-41(47-39,27-8-13-30(44-4)14-9-27)26-6-11-29(12-7-26)43-20-22-46-23-21-43/h6-19,24-25H,20-23H2,1-2,4-5H3.

What are the key properties of 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 620.75 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 168851616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).