9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate

C83H61ClN14O13S3 — CID 161017529

About 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate

9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate (PubChem CID 161017529) has the molecular formula C83H61ClN14O13S3 and a molecular weight of 1594.14 g/mol. Its IUPAC name is 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate.

Molecular Properties

• Compound Name: 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate
• PubChem CID: 161017529
• Molecular Formula: C83H61ClN14O13S3
• Molecular Weight: 1594.14 g/mol
• Exact Mass: 1592.34
• IUPAC Name: 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate
• SMILES: CCOC(=O)c1sc2[nH]c(=O)c(C#N)c3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.CCOC(=O)c1sc2nc(Cl)c(C#N)c3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.COC1CCN(Cc2ccc(NC(=O)c3sc4ncc(C#N)c5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C35H30N6O4S.C24H15ClN4O4S.C24H16N4O5S/c1-44-26-15-17-40(18-16-26)21-22-7-9-24(10-8-22)38-33(42)32-30-29-31(23(19-36)20-37-34(29)46-32)41(35(43)39-30)25-11-13-28(14-12-25)45-27-5-3-2-4-6-27;1-2-32-23(30)20-18-17-19(16(12-26)21(25)28-22(17)34-20)29(24(31)27-18)13-8-10-15(11-9-13)33-14-6-4-3-5-7-14;1-2-32-23(30)20-18-17-19(16(12-25)21(29)27-22(17)34-20)28(24(31)26-18)13-8-10-15(11-9-13)33-14-6-4-3-5-7-14/h2-14,20,26H,15-18,21H2,1H3,(H,38,42)(H,39,43);3-11H,2H2,1H3,(H,27,31);3-11H,2H2,1H3,(H,26,31)(H,27,29)
• InChIKey: TXXPHMKOLRDUJQ-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 348.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.14
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate?

The IUPAC name of 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate (CID 161017529) is 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate.

What is the SMILES notation for 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate?

The canonical SMILES for 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate is CCOC(=O)c1sc2[nH]c(=O)c(C#N)c3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.CCOC(=O)c1sc2nc(Cl)c(C#N)c3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.COC1CCN(Cc2ccc(NC(=O)c3sc4ncc(C#N)c5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1.

What is the InChIKey of 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate?

The InChIKey is TXXPHMKOLRDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O4S.C24H15ClN4O4S.C24H16N4O5S/c1-44-26-15-17-40(18-16-26)21-22-7-9-24(10-8-22)38-33(42)32-30-29-31(23(19-36)20-37-34(29)46-32)41(35(43)39-30)25-11-13-28(14-12-25)45-27-5-3-2-4-6-27;1-2-32-23(30)20-18-17-19(16(12-26)21(25)28-22(17)34-20)29(24(31)27-18)13-8-10-15(11-9-13)33-14-6-4-3-5-7-14;1-2-32-23(30)20-18-17-19(16(12-25)21(29)27-22(17)34-20)28(24(31)26-18)13-8-10-15(11-9-13)33-14-6-4-3-5-7-14/h2-14,20,26H,15-18,21H2,1H3,(H,38,42)(H,39,43);3-11H,2H2,1H3,(H,27,31);3-11H,2H2,1H3,(H,26,31)(H,27,29).

What are the key properties of 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate?

9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate has a molecular weight of 1594.14 g/mol, XLogP of 19.09, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyano-N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 10-chloro-9-cyano-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate;ethyl 9-cyano-6,10-dioxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-3-carboxylate is sourced from PubChem (CID 161017529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).