2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide

C32H26BrF6N3O7S — CID 123273591

IUPAC2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide
SMILESCOc1ccc(Br)cc1CC(=O)NS(=O)(=O)Cc1ccc(-c2[nH]c(OCC(F)(F)F)c3c2c(O)c(OCC(F)(F)F)c2cccnc23)c(C)c1
InChIInChI=1S/C32H26BrF6N3O7S/c1-16-10-17(13-50(45,46)42-23(43)12-18-11-19(33)6-8-22(18)47-2)5-7-20(16)27-24-25(30(41-27)49-15-32(37,38)39)26-21(4-3-9-40-26)29(28(24)44)48-14-31(34,35)36/h3-11,41,44H,12-15H2,1-2H3,(H,42,43)
InChIKeyRPEASMGQVZHQRN-UHFFFAOYSA-N
MW790.53 g/mol
LogP7.24
Rot. Bonds11

About 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide

2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide (PubChem CID 123273591) has the molecular formula C32H26BrF6N3O7S and a molecular weight of 790.53 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide
PubChem CID123273591
Molecular FormulaC32H26BrF6N3O7S
Molecular Weight790.53 g/mol
Exact Mass789.06
IUPAC Name2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide
SMILESCOc1ccc(Br)cc1CC(=O)NS(=O)(=O)Cc1ccc(-c2[nH]c(OCC(F)(F)F)c3c2c(O)c(OCC(F)(F)F)c2cccnc23)c(C)c1
InChIInChI=1S/C32H26BrF6N3O7S/c1-16-10-17(13-50(45,46)42-23(43)12-18-11-19(33)6-8-22(18)47-2)5-7-20(16)27-24-25(30(41-27)49-15-32(37,38)39)26-21(4-3-9-40-26)29(28(24)44)48-14-31(34,35)36/h3-11,41,44H,12-15H2,1-2H3,(H,42,43)
InChIKeyRPEASMGQVZHQRN-UHFFFAOYSA-N
XLogP7.24
TPSA139.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.53
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide with MolForge

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Related Compounds

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 15948670
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide
CID 15947546
ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide
CID 143330063
N-[[4-(5,9-dicyclopropyloxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
CID 67141282
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 119187587
2-(4-bromo-2-methoxyphenyl)-N-(3-methyl-2-pyridinyl)acetamide
CID 174683330
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide
CID 143330057
1-(5-bromo-2-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 63410576
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
2-(4-bromophenyl)-N-(7-methylquinolin-8-yl)sulfonylacetamide
CID 155948071
N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide
CID 87775037
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide (CID 123273591) is 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide is COc1ccc(Br)cc1CC(=O)NS(=O)(=O)Cc1ccc(-c2[nH]c(OCC(F)(F)F)c3c2c(O)c(OCC(F)(F)F)c2cccnc23)c(C)c1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide?
The InChIKey is RPEASMGQVZHQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF6N3O7S/c1-16-10-17(13-50(45,46)42-23(43)12-18-11-19(33)6-8-22(18)47-2)5-7-20(16)27-24-25(30(41-27)49-15-32(37,38)39)26-21(4-3-9-40-26)29(28(24)44)48-14-31(34,35)36/h3-11,41,44H,12-15H2,1-2H3,(H,42,43).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide?
2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide has a molecular weight of 790.53 g/mol, XLogP of 7.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-N-[[4-[6-hydroxy-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 123273591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).