16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C30H31NO4 — CID 176792613

About 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792613) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 176792613
• Molecular Formula: C30H31NO4
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.23
• IUPAC Name: 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2Cc1ccc(C(C)C)cc1)OCO4
• InChI: InChI=1S/C30H31NO4/c1-18(2)20-7-5-19(6-8-20)13-24-22-9-10-26(32-3)30(33-4)25(22)16-31-12-11-21-14-27-28(35-17-34-27)15-23(21)29(24)31/h5-10,14-15,18H,11-13,16-17H2,1-4H3
• InChIKey: STTHPZGABNYGQZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792613) is 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2Cc1ccc(C(C)C)cc1)OCO4.

What is the InChIKey of 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is STTHPZGABNYGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-18(2)20-7-5-19(6-8-20)13-24-22-9-10-26(32-3)30(33-4)25(22)16-31-12-11-21-14-27-28(35-17-34-27)15-23(21)29(24)31/h5-10,14-15,18H,11-13,16-17H2,1-4H3.

What are the key properties of 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 469.58 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).