4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine

C45H43NO4 — CID 20721510

About 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine

4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine (PubChem CID 20721510) has the molecular formula C45H43NO4 and a molecular weight of 661.84 g/mol. Its IUPAC name is 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine
• PubChem CID: 20721510
• Molecular Formula: C45H43NO4
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.32
• IUPAC Name: 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine
• SMILES: COc1cc2c3c(c4c(c2cc1OC)-c1ccc(C)cc1C41CC2CCC1C2)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
• InChI: InChI=1S/C45H43NO4/c1-28-9-16-34-38(23-28)44(27-29-10-11-32(44)24-29)42-35-17-18-45(30-7-5-4-6-8-30,31-12-14-33(15-13-31)46-19-21-49-22-20-46)50-43(35)37-26-40(48-3)39(47-2)25-36(37)41(34)42/h4-9,12-18,23,25-26,29,32H,10-11,19-22,24,27H2,1-3H3
• InChIKey: HQOTYKWYHXHXKM-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	9.44
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-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine?

The IUPAC name of 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine (CID 20721510) is 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine is COc1cc2c3c(c4c(c2cc1OC)-c1ccc(C)cc1C41CC2CCC1C2)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3.

What is the InChIKey of 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine?

The InChIKey is HQOTYKWYHXHXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43NO4/c1-28-9-16-34-38(23-28)44(27-29-10-11-32(44)24-29)42-35-17-18-45(30-7-5-4-6-8-30,31-12-14-33(15-13-31)46-19-21-49-22-20-46)50-43(35)37-26-40(48-3)39(47-2)25-36(37)41(34)42/h4-9,12-18,23,25-26,29,32H,10-11,19-22,24,27H2,1-3H3.

What are the key properties of 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine?

4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine has a molecular weight of 661.84 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(10,11-dimethoxy-18-methyl-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-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine is sourced from PubChem (CID 20721510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).