3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one

C27H22N4O4 — CID 11442692

IUPAC3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc(-n2c(=O)n(C)c3cnc4ccc(C#Cc5cccnc5)cc4c32)cc(OC)c1OC
InChIInChI=1S/C27H22N4O4/c1-30-22-16-29-21-10-9-17(7-8-18-6-5-11-28-15-18)12-20(21)25(22)31(27(30)32)19-13-23(33-2)26(35-4)24(14-19)34-3/h5-6,9-16H,1-4H3
InChIKeyNPHTVUPPKOGOJF-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.70
Rot. Bonds4

About 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one

3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one (PubChem CID 11442692) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one
PubChem CID11442692
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc(-n2c(=O)n(C)c3cnc4ccc(C#Cc5cccnc5)cc4c32)cc(OC)c1OC
InChIInChI=1S/C27H22N4O4/c1-30-22-16-29-21-10-9-17(7-8-18-6-5-11-28-15-18)12-20(21)25(22)31(27(30)32)19-13-23(33-2)26(35-4)24(14-19)34-3/h5-6,9-16H,1-4H3
InChIKeyNPHTVUPPKOGOJF-UHFFFAOYSA-N
XLogP3.70
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one (CID 11442692) is 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one is COc1cc(-n2c(=O)n(C)c3cnc4ccc(C#Cc5cccnc5)cc4c32)cc(OC)c1OC.
What is the InChIKey of 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is NPHTVUPPKOGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-30-22-16-29-21-10-9-17(7-8-18-6-5-11-28-15-18)12-20(21)25(22)31(27(30)32)19-13-23(33-2)26(35-4)24(14-19)34-3/h5-6,9-16H,1-4H3.
What are the key properties of 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one?
3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 466.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 11442692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).