N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide

About N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide

N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide (PubChem CID 157223688) has the molecular formula C52H54ClN9O7S and a molecular weight of 984.58 g/mol. Its IUPAC name is N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide.

Molecular Properties

Compound Name	N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide
PubChem CID	157223688
Molecular Formula	C52H54ClN9O7S
Molecular Weight	984.58 g/mol
Exact Mass	983.36
IUPAC Name	N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide
SMILES	COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChI	InChI=1S/C52H54ClN9O7S/c1-29-28-69-32(4)46(29)39-24-41-38(25-44(39)66-7)49-43(26-56-41)60(52(65)61(49)31(3)40-12-8-9-17-54-40)27-45(64)55-18-20-68-22-21-67-19-10-11-37(63)23-42-50-59-58-34(6)62(50)51-47(30(2)33(5)70-51)48(57-42)35-13-15-36(53)16-14-35/h8-9,12-17,24-26,28,31,42H,10-11,18-23,27H2,1-7H3,(H,55,64)/t31-,42+/m1/s1
InChIKey	GSLFSFMHTDLDCP-QWQZQCCPSA-N
XLogP	8.94
TPSA	182.78 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	19
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.58
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide?

The IUPAC name of N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide (CID 157223688) is N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide.

What is the SMILES notation for N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide?

The canonical SMILES for N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide is COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide?

The InChIKey is GSLFSFMHTDLDCP-QWQZQCCPSA-N. The full InChI is InChI=1S/C52H54ClN9O7S/c1-29-28-69-32(4)46(29)39-24-41-38(25-44(39)66-7)49-43(26-56-41)60(52(65)61(49)31(3)40-12-8-9-17-54-40)27-45(64)55-18-20-68-22-21-67-19-10-11-37(63)23-42-50-59-58-34(6)62(50)51-47(30(2)33(5)70-51)48(57-42)35-13-15-36(53)16-14-35/h8-9,12-17,24-26,28,31,42H,10-11,18-23,27H2,1-7H3,(H,55,64)/t31-,42+/m1/s1.

What are the key properties of N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide?

Where does this data come from?

All data for N-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide is sourced from PubChem (CID 157223688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).