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

C35H37N5O6S — CID 87184980

IUPAC1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
SMILESCOCCN(CCOC)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cccnc5)cc4c32)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H29N5O3.C7H8O3S/c1-31-26-19-30-25-11-6-20(21-5-4-12-29-18-21)17-24(25)27(26)33(28(31)34)23-9-7-22(8-10-23)32(13-15-35-2)14-16-36-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-12,17-19H,13-16H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPPMQGQUZWPVKRE-UHFFFAOYSA-N
MW655.78 g/mol
LogP5.28
Rot. Bonds10

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

1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid (PubChem CID 87184980) has the molecular formula C35H37N5O6S and a molecular weight of 655.78 g/mol. Its IUPAC name is 1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
PubChem CID87184980
Molecular FormulaC35H37N5O6S
Molecular Weight655.78 g/mol
Exact Mass655.25
IUPAC Name1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
SMILESCOCCN(CCOC)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cccnc5)cc4c32)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H29N5O3.C7H8O3S/c1-31-26-19-30-25-11-6-20(21-5-4-12-29-18-21)17-24(25)27(26)33(28(31)34)23-9-7-22(8-10-23)32(13-15-35-2)14-16-36-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-12,17-19H,13-16H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPPMQGQUZWPVKRE-UHFFFAOYSA-N
XLogP5.28
TPSA128.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 55.28
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]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid (CID 87184980) is 1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid is COCCN(CCOC)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cccnc5)cc4c32)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The InChIKey is PPMQGQUZWPVKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3.C7H8O3S/c1-31-26-19-30-25-11-6-20(21-5-4-12-29-18-21)17-24(25)27(26)33(28(31)34)23-9-7-22(8-10-23)32(13-15-35-2)14-16-36-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-12,17-19H,13-16H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
1-[4-[bis(2-methoxyethyl)amino]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 655.78 g/mol, XLogP of 5.28, 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]phenyl]-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).