4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate

C20H22F3N5O4 — CID 87823372

IUPAC4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N5O4/c1-31-11-8-14-27-15-16(12-6-2-3-7-13(12)26-17(15)24)28(14)10-5-4-9-25-19(30)32-18(29)20(21,22)23/h2-3,6-7H,4-5,8-11H2,1H3,(H2,24,26)(H,25,30)
InChIKeyXKYQJXKPONRAON-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.95
Rot. Bonds8

About 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate

4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate (PubChem CID 87823372) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate
PubChem CID87823372
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N5O4/c1-31-11-8-14-27-15-16(12-6-2-3-7-13(12)26-17(15)24)28(14)10-5-4-9-25-19(30)32-18(29)20(21,22)23/h2-3,6-7H,4-5,8-11H2,1H3,(H2,24,26)(H,25,30)
InChIKeyXKYQJXKPONRAON-UHFFFAOYSA-N
XLogP2.95
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate (CID 87823372) is 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate?
The InChIKey is XKYQJXKPONRAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4/c1-31-11-8-14-27-15-16(12-6-2-3-7-13(12)26-17(15)24)28(14)10-5-4-9-25-19(30)32-18(29)20(21,22)23/h2-3,6-7H,4-5,8-11H2,1H3,(H2,24,26)(H,25,30).
What are the key properties of 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate?
4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate has a molecular weight of 453.42 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87823372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).