2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile

C25H26N6O4 — CID 5330119

IUPAC2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4nc(CN5CCOCC5)[nH]c4cc23)cc(OC)c1OC
InChIInChI=1S/C25H26N6O4/c1-32-21-8-16(9-22(33-2)25(21)34-3)28-24-15(12-26)13-27-18-11-20-19(10-17(18)24)29-23(30-20)14-31-4-6-35-7-5-31/h8-11,13H,4-7,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXSYYWJFYCMWCAC-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.58
Rot. Bonds7

About 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile

2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile (PubChem CID 5330119) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile
PubChem CID5330119
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4nc(CN5CCOCC5)[nH]c4cc23)cc(OC)c1OC
InChIInChI=1S/C25H26N6O4/c1-32-21-8-16(9-22(33-2)25(21)34-3)28-24-15(12-26)13-27-18-11-20-19(10-17(18)24)29-23(30-20)14-31-4-6-35-7-5-31/h8-11,13H,4-7,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXSYYWJFYCMWCAC-UHFFFAOYSA-N
XLogP3.58
TPSA117.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile?
The IUPAC name of 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile (CID 5330119) is 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4nc(CN5CCOCC5)[nH]c4cc23)cc(OC)c1OC.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile?
The InChIKey is XSYYWJFYCMWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-32-21-8-16(9-22(33-2)25(21)34-3)28-24-15(12-26)13-27-18-11-20-19(10-17(18)24)29-23(30-20)14-31-4-6-35-7-5-31/h8-11,13H,4-7,14H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile?
2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile has a molecular weight of 474.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile is sourced from PubChem (CID 5330119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).