1-[[4-amino-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

C46H44Br2N9O5+ — CID 159858706

IUPAC1-[[4-amino-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
SMILESCOc1ccc(Cn2c(CN3CCCC3=O)nc3c(N)nc4cc(Br)ccc4c32)cc1.COc1ccc(Cn2c(CN3CCCC3=O)nc3c[n+](O)c4cc(Br)ccc4c32)cc1
InChIInChI=1S/C23H22BrN5O2.C23H22BrN4O3/c1-31-16-7-4-14(5-8-16)12-29-19(13-28-10-2-3-20(28)30)27-21-22(29)17-9-6-15(24)11-18(17)26-23(21)25;1-31-17-7-4-15(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/h4-9,11H,2-3,10,12-13H2,1H3,(H2,25,26);4-9,11,13,30H,2-3,10,12,14H2,1H3/q;+1
InChIKeyNQWAYIDIIMQSRJ-UHFFFAOYSA-N
MW962.72 g/mol
LogP7.76
Rot. Bonds10

About 1-[[4-amino-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-[[4-amino-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 (PubChem CID 159858706) has the molecular formula C46H44Br2N9O5+ and a molecular weight of 962.72 g/mol. Its IUPAC name is 1-[[4-amino-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.

Molecular Properties

Compound Name1-[[4-amino-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
PubChem CID159858706
Molecular FormulaC46H44Br2N9O5+
Molecular Weight962.72 g/mol
Exact Mass960.18
IUPAC Name1-[[4-amino-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
SMILESCOc1ccc(Cn2c(CN3CCCC3=O)nc3c(N)nc4cc(Br)ccc4c32)cc1.COc1ccc(Cn2c(CN3CCCC3=O)nc3c[n+](O)c4cc(Br)ccc4c32)cc1
InChIInChI=1S/C23H22BrN5O2.C23H22BrN4O3/c1-31-16-7-4-14(5-8-16)12-29-19(13-28-10-2-3-20(28)30)27-21-22(29)17-9-6-15(24)11-18(17)26-23(21)25;1-31-17-7-4-15(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/h4-9,11H,2-3,10,12-13H2,1H3,(H2,25,26);4-9,11,13,30H,2-3,10,12,14H2,1H3/q;+1
InChIKeyNQWAYIDIIMQSRJ-UHFFFAOYSA-N
XLogP7.76
TPSA157.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.72
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[4-amino-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-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?
The IUPAC name of 1-[[4-amino-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 (CID 159858706) is 1-[[4-amino-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.
What is the SMILES notation for 1-[[4-amino-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?
The canonical SMILES for 1-[[4-amino-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 is COc1ccc(Cn2c(CN3CCCC3=O)nc3c(N)nc4cc(Br)ccc4c32)cc1.COc1ccc(Cn2c(CN3CCCC3=O)nc3c[n+](O)c4cc(Br)ccc4c32)cc1.
What is the InChIKey of 1-[[4-amino-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?
The InChIKey is NQWAYIDIIMQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2.C23H22BrN4O3/c1-31-16-7-4-14(5-8-16)12-29-19(13-28-10-2-3-20(28)30)27-21-22(29)17-9-6-15(24)11-18(17)26-23(21)25;1-31-17-7-4-15(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/h4-9,11H,2-3,10,12-13H2,1H3,(H2,25,26);4-9,11,13,30H,2-3,10,12,14H2,1H3/q;+1.
What are the key properties of 1-[[4-amino-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-[[4-amino-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 has a molecular weight of 962.72 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-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 is sourced from PubChem (CID 159858706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).