N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide

C26H28FN3O4S — CID 91239799

IUPACN,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide
SMILESCCN(CC)C(=O)CCSc1c2c(OC)c3cccnc3c(O)c2c(O)n1Cc1ccc(F)cc1
InChIInChI=1S/C26H28FN3O4S/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/h6-11,13,32-33H,4-5,12,14-15H2,1-3H3
InChIKeyOYDPJPSUXIQKCJ-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.15
Rot. Bonds9

About N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide

N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide (PubChem CID 91239799) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide
PubChem CID91239799
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide
SMILESCCN(CC)C(=O)CCSc1c2c(OC)c3cccnc3c(O)c2c(O)n1Cc1ccc(F)cc1
InChIInChI=1S/C26H28FN3O4S/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/h6-11,13,32-33H,4-5,12,14-15H2,1-3H3
InChIKeyOYDPJPSUXIQKCJ-UHFFFAOYSA-N
XLogP5.15
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate
CID 90719015
7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906
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
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
7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 91558422
[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
CID 91440869
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
CID 90773025
ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate
CID 58928849
2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
CID 71037995
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
CID 90819307
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide?
The IUPAC name of N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide (CID 91239799) is N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide.
What is the SMILES notation for N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide?
The canonical SMILES for N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide is CCN(CC)C(=O)CCSc1c2c(OC)c3cccnc3c(O)c2c(O)n1Cc1ccc(F)cc1.
What is the InChIKey of N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide?
The InChIKey is OYDPJPSUXIQKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/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/h6-11,13,32-33H,4-5,12,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide?
N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide has a molecular weight of 497.59 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanamide is sourced from PubChem (CID 91239799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).