12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

C35H36N2O8 — CID 163570733

About 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (PubChem CID 163570733) has the molecular formula C35H36N2O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

Molecular Properties

• Compound Name: 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
• PubChem CID: 163570733
• Molecular Formula: C35H36N2O8
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.25
• IUPAC Name: 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
• SMILES: COc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1OC
• InChI: InChI=1S/C35H36N2O8/c1-36(2)12-8-14-44-30-19-25-23(18-29(30)43-7)32-31(21-9-10-24(39-3)26(16-21)40-4)33-22-17-28(42-6)27(41-5)15-20(22)11-13-37(33)34(32)35(38)45-25/h9-11,13,15-19H,8,12,14H2,1-7H3
• InChIKey: FZCLRTGNLYUHDO-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 93.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The IUPAC name of 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (CID 163570733) is 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

What is the SMILES notation for 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The canonical SMILES for 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is COc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1OC.

What is the InChIKey of 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The InChIKey is FZCLRTGNLYUHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8/c1-36(2)12-8-14-44-30-19-25-23(18-29(30)43-7)32-31(21-9-10-24(39-3)26(16-21)40-4)33-22-17-28(42-6)27(41-5)15-20(22)11-13-37(33)34(32)35(38)45-25/h9-11,13,15-19H,8,12,14H2,1-7H3.

What are the key properties of 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one has a molecular weight of 612.68 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 163570733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).