2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile

C21H27N5O2 — CID 170084158

IUPAC2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile
SMILESCC(C)Cn1c(CC#N)nc2c(N)nc3cccc(OCCC(C)(C)O)c3c21
InChIInChI=1S/C21H27N5O2/c1-13(2)12-26-16(8-10-22)25-18-19(26)17-14(24-20(18)23)6-5-7-15(17)28-11-9-21(3,4)27/h5-7,13,27H,8-9,11-12H2,1-4H3,(H2,23,24)
InChIKeyWMCZPMJAAXOXLV-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.43
Rot. Bonds7

About 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile

2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile (PubChem CID 170084158) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile
PubChem CID170084158
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile
SMILESCC(C)Cn1c(CC#N)nc2c(N)nc3cccc(OCCC(C)(C)O)c3c21
InChIInChI=1S/C21H27N5O2/c1-13(2)12-26-16(8-10-22)25-18-19(26)17-14(24-20(18)23)6-5-7-15(17)28-11-9-21(3,4)27/h5-7,13,27H,8-9,11-12H2,1-4H3,(H2,23,24)
InChIKeyWMCZPMJAAXOXLV-UHFFFAOYSA-N
XLogP3.43
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile?
The IUPAC name of 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile (CID 170084158) is 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile is CC(C)Cn1c(CC#N)nc2c(N)nc3cccc(OCCC(C)(C)O)c3c21.
What is the InChIKey of 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile?
The InChIKey is WMCZPMJAAXOXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(2)12-26-16(8-10-22)25-18-19(26)17-14(24-20(18)23)6-5-7-15(17)28-11-9-21(3,4)27/h5-7,13,27H,8-9,11-12H2,1-4H3,(H2,23,24).
What are the key properties of 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile?
2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile has a molecular weight of 381.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-9-(3-hydroxy-3-methylbutoxy)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]acetonitrile is sourced from PubChem (CID 170084158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).