N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide

C29H33N5O5S — CID 1399217

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide (PubChem CID 1399217) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide
• PubChem CID: 1399217
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nc3c(c4nnc(SCC(=O)NCCc5ccc(OC)c(OC)c5)n24)COC(C)(C)C3)cc1
• InChI: InChI=1S/C29H33N5O5S/c1-29(2)15-22-21(16-39-29)27-32-33-28(34(27)26(31-22)19-7-9-20(36-3)10-8-19)40-17-25(35)30-13-12-18-6-11-23(37-4)24(14-18)38-5/h6-11,14H,12-13,15-17H2,1-5H3,(H,30,35)
• InChIKey: FIIHRGHTGPYQQK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide (CID 1399217) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide is COc1ccc(-c2nc3c(c4nnc(SCC(=O)NCCc5ccc(OC)c(OC)c5)n24)COC(C)(C)C3)cc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide?

The InChIKey is FIIHRGHTGPYQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-29(2)15-22-21(16-39-29)27-32-33-28(34(27)26(31-22)19-7-9-20(36-3)10-8-19)40-17-25(35)30-13-12-18-6-11-23(37-4)24(14-18)38-5/h6-11,14H,12-13,15-17H2,1-5H3,(H,30,35).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide has a molecular weight of 563.68 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 1399217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).