5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide

C30H29FN4O6S — CID 91064326

IUPAC5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cccnc3c(OCc3ccc(OC)cc3)c2c1O
InChIInChI=1S/C30H29FN4O6S/c1-32-29(36)23-14-20(31)10-9-19(23)15-35-16-24-25(30(35)37)28(41-17-18-7-11-21(40-3)12-8-18)26-22(6-5-13-33-26)27(24)34(2)42(4,38)39/h5-14,16,37H,15,17H2,1-4H3,(H,32,36)
InChIKeyZZYHJMSMONWYJC-UHFFFAOYSA-N
MW592.65 g/mol
LogP4.43
Rot. Bonds9

About 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide

5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide (PubChem CID 91064326) has the molecular formula C30H29FN4O6S and a molecular weight of 592.65 g/mol. Its IUPAC name is 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
PubChem CID91064326
Molecular FormulaC30H29FN4O6S
Molecular Weight592.65 g/mol
Exact Mass592.18
IUPAC Name5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cccnc3c(OCc3ccc(OC)cc3)c2c1O
InChIInChI=1S/C30H29FN4O6S/c1-32-29(36)23-14-20(31)10-9-19(23)15-35-16-24-25(30(35)37)28(41-17-18-7-11-21(40-3)12-8-18)26-22(6-5-13-33-26)27(24)34(2)42(4,38)39/h5-14,16,37H,15,17H2,1-4H3,(H,32,36)
InChIKeyZZYHJMSMONWYJC-UHFFFAOYSA-N
XLogP4.43
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90963207
N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91464608
5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91330726
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91547614
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91341667
N-[7-(2,2-difluoroethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90704355
N-[2-[[8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-5-fluorophenyl]acetamide
CID 91151367
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90723986
N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91347395
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91517605
N-[7-[(2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(2,4-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 158896445

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?
The IUPAC name of 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide (CID 91064326) is 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide is CNC(=O)c1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cccnc3c(OCc3ccc(OC)cc3)c2c1O.
What is the InChIKey of 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?
The InChIKey is ZZYHJMSMONWYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O6S/c1-32-29(36)23-14-20(31)10-9-19(23)15-35-16-24-25(30(35)37)28(41-17-18-7-11-21(40-3)12-8-18)26-22(6-5-13-33-26)27(24)34(2)42(4,38)39/h5-14,16,37H,15,17H2,1-4H3,(H,32,36).
What are the key properties of 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?
5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide has a molecular weight of 592.65 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 91064326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).