N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate

C91H85F4N9O18S3 — CID 160836083

IUPACN,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate
SMILESCCN(CC)C(=O)CCSC1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1.COC(=O)CCSC1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2OC.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCC(=O)O
InChIInChI=1S/C26H28FN3O4S.C23H21FN2O5S.C22H19FN2O5S.C20H17FN2O4/c1-4-29(5-2)19(31)12-14-35-26-21-20(23(32)22-18(24(21)34-3)7-6-13-28-22)25(33)30(26)15-16-8-10-17(27)11-9-16;1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13;1-30-20-14-3-2-9-24-18(14)19(28)16-17(20)22(31-10-8-15(26)27)25(21(16)29)11-12-4-6-13(23)7-5-12;1-26-18-13-4-3-9-22-16(13)17(24)14-15(18)20(27-2)23(19(14)25)10-11-5-7-12(21)8-6-11/h6-11,13,26,32H,4-5,12,14-15H2,1-3H3;3-8,10,23,28H,9,11-12H2,1-2H3;2-7,9,22,28H,8,10-11H2,1H3,(H,26,27);3-9,20,24H,10H2,1-2H3
InChIKeySHKTUPAZHMQWCB-UHFFFAOYSA-N
MW1764.92 g/mol
LogP16.11
Rot. Bonds27

About N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate

N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate (PubChem CID 160836083) has the molecular formula C91H85F4N9O18S3 and a molecular weight of 1764.92 g/mol. Its IUPAC name is N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound NameN,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate
PubChem CID160836083
Molecular FormulaC91H85F4N9O18S3
Molecular Weight1764.92 g/mol
Exact Mass1763.51
IUPAC NameN,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate
SMILESCCN(CC)C(=O)CCSC1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1.COC(=O)CCSC1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2OC.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCC(=O)O
InChIInChI=1S/C26H28FN3O4S.C23H21FN2O5S.C22H19FN2O5S.C20H17FN2O4/c1-4-29(5-2)19(31)12-14-35-26-21-20(23(32)22-18(24(21)34-3)7-6-13-28-22)25(33)30(26)15-16-8-10-17(27)11-9-16;1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13;1-30-20-14-3-2-9-24-18(14)19(28)16-17(20)22(31-10-8-15(26)27)25(21(16)29)11-12-4-6-13(23)7-5-12;1-26-18-13-4-3-9-22-16(13)17(24)14-15(18)20(27-2)23(19(14)25)10-11-5-7-12(21)8-6-11/h6-11,13,26,32H,4-5,12,14-15H2,1-3H3;3-8,10,23,28H,9,11-12H2,1-2H3;2-7,9,22,28H,8,10-11H2,1H3,(H,26,27);3-9,20,24H,10H2,1-2H3
InChIKeySHKTUPAZHMQWCB-UHFFFAOYSA-N
XLogP16.11
TPSA343.78 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.92
LogP ≤ 516.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
CID 71037995
N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide
CID 91239799
methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate
CID 90719015
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
CID 58929011
5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde
CID 158628679
ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate
CID 58928849
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-oxoethyl)-N-(2-oxoethylcarbamoyl)carbamate
CID 89212640
7-[(4-fluorophenyl)methyl]-5-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 142780121
tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate
CID 158239892
5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58652595
7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate?
The IUPAC name of N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate (CID 160836083) is N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate?
The canonical SMILES for N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate is CCN(CC)C(=O)CCSC1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1.COC(=O)CCSC1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2OC.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCC(=O)O.
What is the InChIKey of N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate?
The InChIKey is SHKTUPAZHMQWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S.C23H21FN2O5S.C22H19FN2O5S.C20H17FN2O4/c1-4-29(5-2)19(31)12-14-35-26-21-20(23(32)22-18(24(21)34-3)7-6-13-28-22)25(33)30(26)15-16-8-10-17(27)11-9-16;1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13;1-30-20-14-3-2-9-24-18(14)19(28)16-17(20)22(31-10-8-15(26)27)25(21(16)29)11-12-4-6-13(23)7-5-12;1-26-18-13-4-3-9-22-16(13)17(24)14-15(18)20(27-2)23(19(14)25)10-11-5-7-12(21)8-6-11/h6-11,13,26,32H,4-5,12,14-15H2,1-3H3;3-8,10,23,28H,9,11-12H2,1-2H3;2-7,9,22,28H,8,10-11H2,1H3,(H,26,27);3-9,20,24H,10H2,1-2H3.
What are the key properties of N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate?
N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate has a molecular weight of 1764.92 g/mol, XLogP of 16.11, 27 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 160836083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).