N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide

About N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide

N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide (PubChem CID 177267045) has the molecular formula C41H43ClN6O4S and a molecular weight of 751.35 g/mol. Its IUPAC name is N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide.

Molecular Properties

Compound Name	N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide
PubChem CID	177267045
Molecular Formula	C41H43ClN6O4S
Molecular Weight	751.35 g/mol
Exact Mass	750.28
IUPAC Name	N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide
SMILES	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNCc1ccc3cc(Cc4ccccc4)oc3c1)c1nnc(C)n1-2
InChI	InChI=1S/C41H43ClN6O4S/c1-26-27(2)53-41-38(26)39(31-11-13-33(42)14-12-31)45-35(40-47-46-28(3)48(40)41)24-37(49)44-16-18-51-20-19-50-17-15-43-25-30-9-10-32-23-34(52-36(32)22-30)21-29-7-5-4-6-8-29/h4-14,22-23,35,43H,15-21,24-25H2,1-3H3,(H,44,49)/t35-/m0/s1
InChIKey	PYCABFYDVQIIHO-DHUJRADRSA-N
XLogP	7.47
TPSA	115.80 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	16
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.35
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide?

The IUPAC name of N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide (CID 177267045) is N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide.

What is the SMILES notation for N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide?

The canonical SMILES for N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNCc1ccc3cc(Cc4ccccc4)oc3c1)c1nnc(C)n1-2.

What is the InChIKey of N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide?

The InChIKey is PYCABFYDVQIIHO-DHUJRADRSA-N. The full InChI is InChI=1S/C41H43ClN6O4S/c1-26-27(2)53-41-38(26)39(31-11-13-33(42)14-12-31)45-35(40-47-46-28(3)48(40)41)24-37(49)44-16-18-51-20-19-50-17-15-43-25-30-9-10-32-23-34(52-36(32)22-30)21-29-7-5-4-6-8-29/h4-14,22-23,35,43H,15-21,24-25H2,1-3H3,(H,44,49)/t35-/m0/s1.

What are the key properties of N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide?

N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide has a molecular weight of 751.35 g/mol, XLogP of 7.47, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[(2-benzyl-1-benzofuran-6-yl)methylamino]ethoxy]ethoxy]ethyl]-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]acetamide is sourced from PubChem (CID 177267045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).