ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate

C36H53ClN4O5Si — CID 160907088

About ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate

ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate (PubChem CID 160907088) has the molecular formula C36H53ClN4O5Si and a molecular weight of 685.38 g/mol. Its IUPAC name is ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate
• PubChem CID: 160907088
• Molecular Formula: C36H53ClN4O5Si
• Molecular Weight: 685.38 g/mol
• Exact Mass: 684.35
• IUPAC Name: ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate
• SMILES: CCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c3c2n1C/C=C\COC(CCN1CCOCC1)c1nn(C)c(C)c1-3
• InChI: InChI=1S/C36H53ClN4O5Si/c1-9-44-35(42)34-26(13-12-22-46-47(7,8)36(3,4)5)27-14-15-28(37)31-30-25(2)39(6)38-32(30)29(16-18-40-19-23-43-24-20-40)45-21-11-10-17-41(34)33(27)31/h10-11,14-15,29H,9,12-13,16-24H2,1-8H3/b11-10-
• InChIKey: SQHAIZOFDRJZEV-KHPPLWFESA-N
• XLogP: 7.48
• TPSA: 79.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.38
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

The IUPAC name of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate (CID 160907088) is ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate.

What is the SMILES notation for ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

The canonical SMILES for ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate is CCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c3c2n1C/C=C\COC(CCN1CCOCC1)c1nn(C)c(C)c1-3.

What is the InChIKey of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

The InChIKey is SQHAIZOFDRJZEV-KHPPLWFESA-N. The full InChI is InChI=1S/C36H53ClN4O5Si/c1-9-44-35(42)34-26(13-12-22-46-47(7,8)36(3,4)5)27-14-15-28(37)31-30-25(2)39(6)38-32(30)29(16-18-40-19-23-43-24-20-40)45-21-11-10-17-41(34)33(27)31/h10-11,14-15,29H,9,12-13,16-24H2,1-8H3/b11-10-.

What are the key properties of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate has a molecular weight of 685.38 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate is sourced from PubChem (CID 160907088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).