1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione

C49H47ClN8O5S — CID 157223686

IUPAC1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione
SMILESCOc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C49H47ClN8O5S/c1-26-25-63-29(4)43(26)37-21-39-36(22-42(37)62-7)46-41(23-52-39)56(49(61)57(46)28(3)38-14-10-11-19-51-38)24-35(60)13-9-8-12-34(59)20-40-47-55-54-31(6)58(47)48-44(27(2)30(5)64-48)45(53-40)32-15-17-33(50)18-16-32/h10-11,14-19,21-23,25,28,40H,8-9,12-13,20,24H2,1-7H3/t28-,40+/m1/s1
InChIKeyBQFOCBUFEMILGI-GTJXLMPHSA-N
MW895.49 g/mol
LogP10.14
Rot. Bonds14

About 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione

1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione (PubChem CID 157223686) has the molecular formula C49H47ClN8O5S and a molecular weight of 895.49 g/mol. Its IUPAC name is 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione.

Molecular Properties

Compound Name1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione
PubChem CID157223686
Molecular FormulaC49H47ClN8O5S
Molecular Weight895.49 g/mol
Exact Mass894.31
IUPAC Name1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione
SMILESCOc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C49H47ClN8O5S/c1-26-25-63-29(4)43(26)37-21-39-36(22-42(37)62-7)46-41(23-52-39)56(49(61)57(46)28(3)38-14-10-11-19-51-38)24-35(60)13-9-8-12-34(59)20-40-47-55-54-31(6)58(47)48-44(27(2)30(5)64-48)45(53-40)32-15-17-33(50)18-16-32/h10-11,14-19,21-23,25,28,40H,8-9,12-13,20,24H2,1-7H3/t28-,40+/m1/s1
InChIKeyBQFOCBUFEMILGI-GTJXLMPHSA-N
XLogP10.14
TPSA152.29 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.49
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione?
The IUPAC name of 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione (CID 157223686) is 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione.
What is the SMILES notation for 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione?
The canonical SMILES for 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione is COc1cc2c(cc1-c1c(C)coc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)CCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione?
The InChIKey is BQFOCBUFEMILGI-GTJXLMPHSA-N. The full InChI is InChI=1S/C49H47ClN8O5S/c1-26-25-63-29(4)43(26)37-21-39-36(22-42(37)62-7)46-41(23-52-39)56(49(61)57(46)28(3)38-14-10-11-19-51-38)24-35(60)13-9-8-12-34(59)20-40-47-55-54-31(6)58(47)48-44(27(2)30(5)64-48)45(53-40)32-15-17-33(50)18-16-32/h10-11,14-19,21-23,25,28,40H,8-9,12-13,20,24H2,1-7H3/t28-,40+/m1/s1.
What are the key properties of 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione?
1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione has a molecular weight of 895.49 g/mol, XLogP of 10.14, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione is sourced from PubChem (CID 157223686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).