1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone

C29H32N2O3 — CID 53242550

About 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone

1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone (PubChem CID 53242550) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone
• PubChem CID: 53242550
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone
• SMILES: CCCN1c2cccc(OC)c2C2(C(C)=O)c3c(OC)cccc3N(CCC)c3cccc1c32
• InChI: InChI=1S/C29H32N2O3/c1-6-17-30-20-11-8-12-21-26(20)29(19(3)32,27-22(30)13-9-15-24(27)33-4)28-23(31(21)18-7-2)14-10-16-25(28)34-5/h8-16H,6-7,17-18H2,1-5H3
• InChIKey: WPNQKVXQSKDODZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone?

The IUPAC name of 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone (CID 53242550) is 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone.

What is the SMILES notation for 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone?

The canonical SMILES for 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone is CCCN1c2cccc(OC)c2C2(C(C)=O)c3c(OC)cccc3N(CCC)c3cccc1c32.

What is the InChIKey of 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone?

The InChIKey is WPNQKVXQSKDODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-6-17-30-20-11-8-12-21-26(20)29(19(3)32,27-22(30)13-9-15-24(27)33-4)28-23(31(21)18-7-2)14-10-16-25(28)34-5/h8-16H,6-7,17-18H2,1-5H3.

What are the key properties of 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone?

1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone has a molecular weight of 456.59 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone is sourced from PubChem (CID 53242550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).