2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide

C36H37ClN6O3S — CID 156532180

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide (PubChem CID 156532180) has the molecular formula C36H37ClN6O3S and a molecular weight of 669.25 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide
• PubChem CID: 156532180
• Molecular Formula: C36H37ClN6O3S
• Molecular Weight: 669.25 g/mol
• Exact Mass: 668.23
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide
• SMILES: CCOCCOc1cc(-c2ccc([C@@H](C)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)ccn1
• InChI: InChI=1S/C36H37ClN6O3S/c1-6-45-17-18-46-32-19-28(15-16-38-32)26-9-7-25(8-10-26)22(3)39-31(44)20-30-35-42-41-24(5)43(35)36-33(21(2)23(4)47-36)34(40-30)27-11-13-29(37)14-12-27/h7-16,19,22,30H,6,17-18,20H2,1-5H3,(H,39,44)/t22-,30+/m1/s1
• InChIKey: YNAONDWACJKAHD-RCRUUEGKSA-N
• XLogP: 7.54
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.25
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide (CID 156532180) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide is CCOCCOc1cc(-c2ccc([C@@H](C)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)ccn1.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide?

The InChIKey is YNAONDWACJKAHD-RCRUUEGKSA-N. The full InChI is InChI=1S/C36H37ClN6O3S/c1-6-45-17-18-46-32-19-28(15-16-38-32)26-9-7-25(8-10-26)22(3)39-31(44)20-30-35-42-41-24(5)43(35)36-33(21(2)23(4)47-36)34(40-30)27-11-13-29(37)14-12-27/h7-16,19,22,30H,6,17-18,20H2,1-5H3,(H,39,44)/t22-,30+/m1/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide has a molecular weight of 669.25 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(1R)-1-[4-[2-(2-ethoxyethoxy)-4-pyridinyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 156532180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).