[3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate

C39H38ClN7O5S — CID 101172436

About [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate

[3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate (PubChem CID 101172436) has the molecular formula C39H38ClN7O5S and a molecular weight of 752.30 g/mol. Its IUPAC name is [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate.

Molecular Properties

• Compound Name: [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate
• PubChem CID: 101172436
• Molecular Formula: C39H38ClN7O5S
• Molecular Weight: 752.30 g/mol
• Exact Mass: 751.23
• IUPAC Name: [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate
• SMILES: CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1
• InChI: InChI=1S/C39H38ClN7O5S/c1-3-50-34(48)15-6-7-19-52-45-36(28-12-9-17-41-21-28)27-11-8-10-26(20-27)24-51-39(49)46-18-16-30-32(23-46)53-38-35(30)37(29-13-4-5-14-31(29)40)42-22-33-44-43-25(2)47(33)38/h4-5,8-14,17,20-21H,3,6-7,15-16,18-19,22-24H2,1-2H3/b45-36-
• InChIKey: KXSHSTXXVDXNQG-DGCBYWKDSA-N
• XLogP: 7.23
• TPSA: 133.39 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.30
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

The IUPAC name of [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate (CID 101172436) is [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate.

What is the SMILES notation for [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

The canonical SMILES for [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate is CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1.

What is the InChIKey of [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

The InChIKey is KXSHSTXXVDXNQG-DGCBYWKDSA-N. The full InChI is InChI=1S/C39H38ClN7O5S/c1-3-50-34(48)15-6-7-19-52-45-36(28-12-9-17-41-21-28)27-11-8-10-26(20-27)24-51-39(49)46-18-16-30-32(23-46)53-38-35(30)37(29-13-4-5-14-31(29)40)42-22-33-44-43-25(2)47(33)38/h4-5,8-14,17,20-21H,3,6-7,15-16,18-19,22-24H2,1-2H3/b45-36-.

What are the key properties of [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

[3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate has a molecular weight of 752.30 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate is sourced from PubChem (CID 101172436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).