1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid

C39H38FN5O6S — CID 87185561

IUPAC1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
SMILESCOCCN(CCOC)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C32H30FN5O3.C7H8O3S/c1-36-30-20-35-28-10-8-21(23-16-22-6-4-5-7-27(22)34-19-23)17-25(28)31(30)38(32(36)39)24-9-11-29(26(33)18-24)37(12-14-40-2)13-15-41-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-11,16-20H,12-15H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyYHSWBARNDNQSIQ-UHFFFAOYSA-N
MW723.83 g/mol
LogP6.57
Rot. Bonds10

About 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid

1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid (PubChem CID 87185561) has the molecular formula C39H38FN5O6S and a molecular weight of 723.83 g/mol. Its IUPAC name is 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
PubChem CID87185561
Molecular FormulaC39H38FN5O6S
Molecular Weight723.83 g/mol
Exact Mass723.25
IUPAC Name1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
SMILESCOCCN(CCOC)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C32H30FN5O3.C7H8O3S/c1-36-30-20-35-28-10-8-21(23-16-22-6-4-5-7-27(22)34-19-23)17-25(28)31(30)38(32(36)39)24-9-11-29(26(33)18-24)37(12-14-40-2)13-15-41-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-11,16-20H,12-15H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyYHSWBARNDNQSIQ-UHFFFAOYSA-N
XLogP6.57
TPSA128.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid (CID 87185561) is 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid is COCCN(CCOC)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1F.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The InChIKey is YHSWBARNDNQSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O3.C7H8O3S/c1-36-30-20-35-28-10-8-21(23-16-22-6-4-5-7-27(22)34-19-23)17-25(28)31(30)38(32(36)39)24-9-11-29(26(33)18-24)37(12-14-40-2)13-15-41-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-11,16-20H,12-15H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 723.83 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87185561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).