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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide

C40H40ClN7O2S — CID 157442432

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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide (PubChem CID 157442432) has the molecular formula C40H40ClN7O2S and a molecular weight of 718.33 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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide
• PubChem CID: 157442432
• Molecular Formula: C40H40ClN7O2S
• Molecular Weight: 718.33 g/mol
• Exact Mass: 717.27
• 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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCC1CCN(c3ccc(-c4ccc5c(c4)CC(=O)C5)cn3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C40H40ClN7O2S/c1-23-24(2)51-40-37(23)38(27-6-9-32(41)10-7-27)44-34(39-46-45-25(3)48(39)40)21-36(50)42-15-12-26-13-16-47(17-14-26)35-11-8-30(22-43-35)28-4-5-29-19-33(49)20-31(29)18-28/h4-11,18,22,26,34H,12-17,19-21H2,1-3H3,(H,42,50)/t34-/m0/s1
• InChIKey: FWCKFMWHUICKOH-UMSFTDKQSA-N
• XLogP: 7.34
• TPSA: 105.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.33
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide (CID 157442432) 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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCC1CCN(c3ccc(-c4ccc5c(c4)CC(=O)C5)cn3)CC1)c1nnc(C)n1-2.

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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide?

The InChIKey is FWCKFMWHUICKOH-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H40ClN7O2S/c1-23-24(2)51-40-37(23)38(27-6-9-32(41)10-7-27)44-34(39-46-45-25(3)48(39)40)21-36(50)42-15-12-26-13-16-47(17-14-26)35-11-8-30(22-43-35)28-4-5-29-19-33(49)20-31(29)18-28/h4-11,18,22,26,34H,12-17,19-21H2,1-3H3,(H,42,50)/t34-/m0/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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide has a molecular weight of 718.33 g/mol, XLogP of 7.34, 8 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-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 157442432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).