acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate

C25H33N3O5 — CID 90319814

IUPACacetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate
SMILESCC(=O)OC(C)=O.CCCCC(OC(C)=O)c1nc2cnc3ccccc3c2n1CC(C)C
InChIInChI=1S/C21H27N3O2.C4H6O3/c1-5-6-11-19(26-15(4)25)21-23-18-12-22-17-10-8-7-9-16(17)20(18)24(21)13-14(2)3;1-3(5)7-4(2)6/h7-10,12,14,19H,5-6,11,13H2,1-4H3;1-2H3
InChIKeyPRMURUNXYMSPCU-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.13
Rot. Bonds7

About acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate

acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate (PubChem CID 90319814) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate.

Molecular Properties

Compound Nameacetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate
PubChem CID90319814
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nameacetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate
SMILESCC(=O)OC(C)=O.CCCCC(OC(C)=O)c1nc2cnc3ccccc3c2n1CC(C)C
InChIInChI=1S/C21H27N3O2.C4H6O3/c1-5-6-11-19(26-15(4)25)21-23-18-12-22-17-10-8-7-9-16(17)20(18)24(21)13-14(2)3;1-3(5)7-4(2)6/h7-10,12,14,19H,5-6,11,13H2,1-4H3;1-2H3
InChIKeyPRMURUNXYMSPCU-UHFFFAOYSA-N
XLogP5.13
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]propan-2-one
CID 15224432
2-[2-(1-chloroethyl)imidazo[4,5-c]quinolin-1-yl]-N-methylacetamide
CID 103964639
2-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]propan-2-ol
CID 15224404
1-(2-methylpropyl)-2-phenoxyimidazo[4,5-c]quinoline
CID 11301561
1-pentylimidazo[4,5-c]quinolin-2-amine
CID 103964360
3-(2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropan-1-ol
CID 164568357
4-(2-butylimidazo[4,5-c]quinolin-1-yl)butan-1-amine
CID 141029789
1-(3-methylbutyl)imidazo[4,5-c]quinolin-2-amine
CID 103964359
ethyl 6-(2-propylimidazo[4,5-c]quinolin-1-yl)hexanoate
CID 57447018
5-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]pentanamide
CID 57447092
tert-butyl N-(2-butylimidazo[4,5-c]quinolin-1-yl)carbamate
CID 21075818
3-[2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylcarbamic acid
CID 67224202

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate?
The IUPAC name of acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate (CID 90319814) is acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate.
What is the SMILES notation for acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate?
The canonical SMILES for acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate is CC(=O)OC(C)=O.CCCCC(OC(C)=O)c1nc2cnc3ccccc3c2n1CC(C)C.
What is the InChIKey of acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate?
The InChIKey is PRMURUNXYMSPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C4H6O3/c1-5-6-11-19(26-15(4)25)21-23-18-12-22-17-10-8-7-9-16(17)20(18)24(21)13-14(2)3;1-3(5)7-4(2)6/h7-10,12,14,19H,5-6,11,13H2,1-4H3;1-2H3.
What are the key properties of acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate?
acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate has a molecular weight of 455.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]pentyl acetate is sourced from PubChem (CID 90319814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).