1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one

C46H43Br2N8O5+ — CID 160574880

IUPAC1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cn2c(CN3CCCC3=O)nc3c[n+](O)c4cc(Br)ccc4c32)cc1.COc1ccc(Cn2c(CN3CCCC3=O)nc3cnc4cc(Br)ccc4c32)cc1
InChIInChI=1S/C23H22BrN4O3.C23H21BrN4O2/c1-31-17-7-4-15(5-8-17)12-27-21(14-26-10-2-3-22(26)29)25-19-13-28(30)20-11-16(24)6-9-18(20)23(19)27;1-30-17-7-4-15(5-8-17)13-28-21(14-27-10-2-3-22(27)29)26-20-12-25-19-11-16(24)6-9-18(19)23(20)28/h4-9,11,13,30H,2-3,10,12,14H2,1H3;4-9,11-12H,2-3,10,13-14H2,1H3/q+1;
InChIKeyRBAASDRURIGLDK-UHFFFAOYSA-N
MW947.71 g/mol
LogP8.18
Rot. Bonds10

About 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one

1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 160574880) has the molecular formula C46H43Br2N8O5+ and a molecular weight of 947.71 g/mol. Its IUPAC name is 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one
PubChem CID160574880
Molecular FormulaC46H43Br2N8O5+
Molecular Weight947.71 g/mol
Exact Mass945.17
IUPAC Name1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cn2c(CN3CCCC3=O)nc3c[n+](O)c4cc(Br)ccc4c32)cc1.COc1ccc(Cn2c(CN3CCCC3=O)nc3cnc4cc(Br)ccc4c32)cc1
InChIInChI=1S/C23H22BrN4O3.C23H21BrN4O2/c1-31-17-7-4-15(5-8-17)12-27-21(14-26-10-2-3-22(26)29)25-19-13-28(30)20-11-16(24)6-9-18(20)23(19)27;1-30-17-7-4-15(5-8-17)13-28-21(14-27-10-2-3-22(27)29)26-20-12-25-19-11-16(24)6-9-18(19)23(20)28/h4-9,11,13,30H,2-3,10,12,14H2,1H3;4-9,11-12H,2-3,10,13-14H2,1H3/q+1;
InChIKeyRBAASDRURIGLDK-UHFFFAOYSA-N
XLogP8.18
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.71
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one (CID 160574880) is 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one is COc1ccc(Cn2c(CN3CCCC3=O)nc3c[n+](O)c4cc(Br)ccc4c32)cc1.COc1ccc(Cn2c(CN3CCCC3=O)nc3cnc4cc(Br)ccc4c32)cc1.
What is the InChIKey of 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is RBAASDRURIGLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN4O3.C23H21BrN4O2/c1-31-17-7-4-15(5-8-17)12-27-21(14-26-10-2-3-22(26)29)25-19-13-28(30)20-11-16(24)6-9-18(20)23(19)27;1-30-17-7-4-15(5-8-17)13-28-21(14-27-10-2-3-22(27)29)26-20-12-25-19-11-16(24)6-9-18(19)23(20)28/h4-9,11,13,30H,2-3,10,12,14H2,1H3;4-9,11-12H,2-3,10,13-14H2,1H3/q+1;.
What are the key properties of 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one?
1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 947.71 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-bromo-5-hydroxy-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-5-ium-2-yl]methyl]pyrrolidin-2-one;1-[[7-bromo-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 160574880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).