N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C26H25N3O5S2 — CID 91464608

IUPACN-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(COc2c3ncccc3c(N(C)S(C)(=O)=O)c3cn(Cc4cccs4)c(O)c23)cc1
InChIInChI=1S/C26H25N3O5S2/c1-28(36(3,31)32)24-20-7-4-12-27-23(20)25(34-16-17-8-10-18(33-2)11-9-17)22-21(24)15-29(26(22)30)14-19-6-5-13-35-19/h4-13,15,30H,14,16H2,1-3H3
InChIKeyZEKHOVLEITZCOF-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.99
Rot. Bonds8

About N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 91464608) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID91464608
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC NameN-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(COc2c3ncccc3c(N(C)S(C)(=O)=O)c3cn(Cc4cccs4)c(O)c23)cc1
InChIInChI=1S/C26H25N3O5S2/c1-28(36(3,31)32)24-20-7-4-12-27-23(20)25(34-16-17-8-10-18(33-2)11-9-17)22-21(24)15-29(26(22)30)14-19-6-5-13-35-19/h4-13,15,30H,14,16H2,1-3H3
InChIKeyZEKHOVLEITZCOF-UHFFFAOYSA-N
XLogP4.99
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
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-[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
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
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
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
[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate
CID 90950123
N-[7-[(3,5-dichlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91202597
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-[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-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836777
N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836733

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 91464608) is N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is COc1ccc(COc2c3ncccc3c(N(C)S(C)(=O)=O)c3cn(Cc4cccs4)c(O)c23)cc1.
What is the InChIKey of N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is ZEKHOVLEITZCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-28(36(3,31)32)24-20-7-4-12-27-23(20)25(34-16-17-8-10-18(33-2)11-9-17)22-21(24)15-29(26(22)30)14-19-6-5-13-35-19/h4-13,15,30H,14,16H2,1-3H3.
What are the key properties of N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 523.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(thiophen-2-ylmethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 91464608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).