16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

C29H22N2O4 — CID 71964009

About 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (PubChem CID 71964009) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

Molecular Properties

• Compound Name: 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
• PubChem CID: 71964009
• Molecular Formula: C29H22N2O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.16
• IUPAC Name: 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
• SMILES: COc1ccc2c(c1OC)c(=O)n1c3ccc(OCC=Cc4ccccc4)cc3c3ccnc2c31
• InChI: InChI=1S/C29H22N2O4/c1-33-24-13-11-21-25(28(24)34-2)29(32)31-23-12-10-19(35-16-6-9-18-7-4-3-5-8-18)17-22(23)20-14-15-30-26(21)27(20)31/h3-15,17H,16H2,1-2H3
• InChIKey: CPRKDGFSPYGGOZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 62.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The IUPAC name of 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (CID 71964009) is 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

What is the SMILES notation for 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The canonical SMILES for 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is COc1ccc2c(c1OC)c(=O)n1c3ccc(OCC=Cc4ccccc4)cc3c3ccnc2c31.

What is the InChIKey of 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The InChIKey is CPRKDGFSPYGGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c1-33-24-13-11-21-25(28(24)34-2)29(32)31-23-12-10-19(35-16-6-9-18-7-4-3-5-8-18)17-22(23)20-14-15-30-26(21)27(20)31/h3-15,17H,16H2,1-2H3.

What are the key properties of 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one has a molecular weight of 462.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-dimethoxy-5-(3-phenylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is sourced from PubChem (CID 71964009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).