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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide

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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide (PubChem CID 155579651) has the molecular formula C41H41ClN6O5S and a molecular weight of 765.34 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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide
PubChem CID	155579651
Molecular Formula	C41H41ClN6O5S
Molecular Weight	765.34 g/mol
Exact Mass	764.25
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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide
SMILES	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCCCc1ccc(Oc3cccc4c3C(=O)NC(=O)C4)cc1)c1nnc(C)n1-2
InChI	InChI=1S/C41H41ClN6O5S/c1-24-25(2)54-41-36(24)38(28-13-15-30(42)16-14-28)44-32(39-47-46-26(3)48(39)41)23-34(49)43-19-21-52-20-6-4-5-8-27-11-17-31(18-12-27)53-33-10-7-9-29-22-35(50)45-40(51)37(29)33/h7,9-18,32H,4-6,8,19-23H2,1-3H3,(H,43,49)(H,45,50,51)/t32-/m0/s1
InChIKey	IFNQNNGOAWYIMU-YTTGMZPUSA-N
XLogP	7.34
TPSA	136.80 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.34
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide (CID 155579651) 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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCCCCc1ccc(Oc3cccc4c3C(=O)NC(=O)C4)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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide?

The InChIKey is IFNQNNGOAWYIMU-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H41ClN6O5S/c1-24-25(2)54-41-36(24)38(28-13-15-30(42)16-14-28)44-32(39-47-46-26(3)48(39)41)23-34(49)43-19-21-52-20-6-4-5-8-27-11-17-31(18-12-27)53-33-10-7-9-29-22-35(50)45-40(51)37(29)33/h7,9-18,32H,4-6,8,19-23H2,1-3H3,(H,43,49)(H,45,50,51)/t32-/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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide has a molecular weight of 765.34 g/mol, XLogP of 7.34, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentoxy]ethyl]acetamide is sourced from PubChem (CID 155579651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).