N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C26H31FN4O4S — CID 90700024

IUPACN-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCCN(CC)CCn1cc2c(N(C)S(C)(=O)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C26H31FN4O4S/c1-5-30(6-2)11-12-31-16-21-22(26(31)33)25(32)23-20(24(21)29(3)36(4,34)35)14-18(15-28-23)13-17-7-9-19(27)10-8-17/h7-10,14-16,32-33H,5-6,11-13H2,1-4H3
InChIKeyGIYZIONWAUORGL-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.07
Rot. Bonds9

About N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 90700024) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID90700024
Molecular FormulaC26H31FN4O4S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC NameN-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCCN(CC)CCn1cc2c(N(C)S(C)(=O)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C26H31FN4O4S/c1-5-30(6-2)11-12-31-16-21-22(26(31)33)25(32)23-20(24(21)29(3)36(4,34)35)14-18(15-28-23)13-17-7-9-19(27)10-8-17/h7-10,14-16,32-33H,5-6,11-13H2,1-4H3
InChIKeyGIYZIONWAUORGL-UHFFFAOYSA-N
XLogP4.07
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-(4-Fluorobenzyl)-9-Hydroxy-8-Oxo-7,8-Dihydro-6h-Pyrrolo[3,4-G]quinolin-5-Yl]-N-Methylmethanesulfonamide
CID 16097721
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide
CID 24872105
1-[2-(Dimethylamino)ethyl]-4-nitrosopyrrolo[3,2-g]isoquinolin-9-ol
CID 136060666
N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24871734
N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24871735
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24872104
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24872106
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24872107
N-[7-ethyl-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24872226
N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
CID 24872227
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24872228
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 24872229

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 90700024) is N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CCN(CC)CCn1cc2c(N(C)S(C)(=O)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is GIYZIONWAUORGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-5-30(6-2)11-12-31-16-21-22(26(31)33)25(32)23-20(24(21)29(3)36(4,34)35)14-18(15-28-23)13-17-7-9-19(27)10-8-17/h7-10,14-16,32-33H,5-6,11-13H2,1-4H3.
What are the key properties of N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 514.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90700024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).