3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one

C174H196Cl3N25O29S3 — CID 158630335

IUPAC3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCOCCOCCOCCOCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C63H75ClN8O12S.C56H62ClN9O9S.C55H59ClN8O8S/c1-40-39-84-43(4)57(40)51-35-53-50(36-56(51)76-7)60-55(37-66-53)70(63(75)71(60)42(3)52-14-8-9-19-65-52)38-49(74)13-11-21-78-23-25-80-27-29-82-31-33-83-32-30-81-28-26-79-24-22-77-20-10-12-48(73)34-54-61-69-68-45(6)72(61)62-58(41(2)44(5)85-62)59(67-54)46-15-17-47(64)18-16-46;1-33-32-75-36(4)50(33)43-28-45-42(29-48(43)70-7)53-47(30-60-45)64(56(69)65(53)35(3)44-12-8-9-17-58-44)31-49(68)59-18-20-72-22-24-74-26-25-73-23-21-71-19-10-11-41(67)27-46-54-63-62-38(6)66(54)55-51(34(2)37(5)76-55)52(61-46)39-13-15-40(57)16-14-39;1-32-31-72-35(4)49(32)43-27-45-42(28-48(43)68-7)52-47(29-58-45)62(55(67)63(52)34(3)44-14-8-9-19-57-44)30-41(66)13-11-21-70-23-25-71-24-22-69-20-10-12-40(65)26-46-53-61-60-37(6)64(53)54-50(33(2)36(5)73-54)51(59-46)38-15-17-39(56)18-16-38/h8-9,14-19,35-37,39,42,54H,10-13,20-34,38H2,1-7H3;8-9,12-17,28-30,32,35,46H,10-11,18-27,31H2,1-7H3,(H,59,68);8-9,14-19,27-29,31,34,46H,10-13,20-26,30H2,1-7H3/t42-,54+;35-,46+;34-,46+/m111/s1
InChIKeyHZCOIZWEZFQDFB-XJJBPZQPSA-N
MW3304.19 g/mol
LogP29.43
Rot. Bonds83

About 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one

3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 158630335) has the molecular formula C174H196Cl3N25O29S3 and a molecular weight of 3304.19 g/mol. Its IUPAC name is 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one
PubChem CID158630335
Molecular FormulaC174H196Cl3N25O29S3
Molecular Weight3304.19 g/mol
Exact Mass3300.29
IUPAC Name3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCOCCOCCOCCOCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C63H75ClN8O12S.C56H62ClN9O9S.C55H59ClN8O8S/c1-40-39-84-43(4)57(40)51-35-53-50(36-56(51)76-7)60-55(37-66-53)70(63(75)71(60)42(3)52-14-8-9-19-65-52)38-49(74)13-11-21-78-23-25-80-27-29-82-31-33-83-32-30-81-28-26-79-24-22-77-20-10-12-48(73)34-54-61-69-68-45(6)72(61)62-58(41(2)44(5)85-62)59(67-54)46-15-17-47(64)18-16-46;1-33-32-75-36(4)50(33)43-28-45-42(29-48(43)70-7)53-47(30-60-45)64(56(69)65(53)35(3)44-12-8-9-17-58-44)31-49(68)59-18-20-72-22-24-74-26-25-73-23-21-71-19-10-11-41(67)27-46-54-63-62-38(6)66(54)55-51(34(2)37(5)76-55)52(61-46)39-13-15-40(57)16-14-39;1-32-31-72-35(4)49(32)43-27-45-42(28-48(43)68-7)52-47(29-58-45)62(55(67)63(52)34(3)44-14-8-9-19-57-44)30-41(66)13-11-21-70-23-25-71-24-22-69-20-10-12-40(65)26-46-53-61-60-37(6)64(53)54-50(33(2)36(5)73-54)51(59-46)38-15-17-39(56)18-16-38/h8-9,14-19,35-37,39,42,54H,10-13,20-34,38H2,1-7H3;8-9,12-17,28-30,32,35,46H,10-11,18-27,31H2,1-7H3,(H,59,68);8-9,14-19,27-29,31,34,46H,10-13,20-26,30H2,1-7H3/t42-,54+;35-,46+;34-,46+/m111/s1
InChIKeyHZCOIZWEZFQDFB-XJJBPZQPSA-N
XLogP29.43
TPSA598.12 Ų
H-Bond Donors1
H-Bond Acceptors56
Rotatable Bonds83
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003304.19
LogP ≤ 529.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one (CID 158630335) is 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one is COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCOCCOCCOCCOCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCOCCOCCOCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is HZCOIZWEZFQDFB-XJJBPZQPSA-N. The full InChI is InChI=1S/C63H75ClN8O12S.C56H62ClN9O9S.C55H59ClN8O8S/c1-40-39-84-43(4)57(40)51-35-53-50(36-56(51)76-7)60-55(37-66-53)70(63(75)71(60)42(3)52-14-8-9-19-65-52)38-49(74)13-11-21-78-23-25-80-27-29-82-31-33-83-32-30-81-28-26-79-24-22-77-20-10-12-48(73)34-54-61-69-68-45(6)72(61)62-58(41(2)44(5)85-62)59(67-54)46-15-17-47(64)18-16-46;1-33-32-75-36(4)50(33)43-28-45-42(29-48(43)70-7)53-47(30-60-45)64(56(69)65(53)35(3)44-12-8-9-17-58-44)31-49(68)59-18-20-72-22-24-74-26-25-73-23-21-71-19-10-11-41(67)27-46-54-63-62-38(6)66(54)55-51(34(2)37(5)76-55)52(61-46)39-13-15-40(57)16-14-39;1-32-31-72-35(4)49(32)43-27-45-42(28-48(43)68-7)52-47(29-58-45)62(55(67)63(52)34(3)44-14-8-9-19-57-44)30-41(66)13-11-21-70-23-25-71-24-22-69-20-10-12-40(65)26-46-53-61-60-37(6)64(53)54-50(33(2)36(5)73-54)51(59-46)38-15-17-39(56)18-16-38/h8-9,14-19,35-37,39,42,54H,10-13,20-34,38H2,1-7H3;8-9,12-17,28-30,32,35,46H,10-11,18-27,31H2,1-7H3,(H,59,68);8-9,14-19,27-29,31,34,46H,10-13,20-26,30H2,1-7H3/t42-,54+;35-,46+;34-,46+/m111/s1.
What are the key properties of 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one?
3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 3304.19 g/mol, XLogP of 29.43, 83 rotatable bonds, 1 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[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]ethoxy]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;3-[5-[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]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 158630335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).