methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate

C28H40N4O4 — CID 130289628

IUPACmethyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCCCCCC(=O)OC(C)Cn1c(CCCC)nc2c(N)nc3cc(C(=O)OC)ccc3c21
InChIInChI=1S/C28H40N4O4/c1-5-7-9-10-11-12-14-24(33)36-19(3)18-32-23(13-8-6-2)31-25-26(32)21-16-15-20(28(34)35-4)17-22(21)30-27(25)29/h15-17,19H,5-14,18H2,1-4H3,(H2,29,30)
InChIKeyCWAXCFVQRAMQGQ-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.98
Rot. Bonds14

About methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289628) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289628
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Namemethyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCCCCCC(=O)OC(C)Cn1c(CCCC)nc2c(N)nc3cc(C(=O)OC)ccc3c21
InChIInChI=1S/C28H40N4O4/c1-5-7-9-10-11-12-14-24(33)36-19(3)18-32-23(13-8-6-2)31-25-26(32)21-16-15-20(28(34)35-4)17-22(21)30-27(25)29/h15-17,19H,5-14,18H2,1-4H3,(H2,29,30)
InChIKeyCWAXCFVQRAMQGQ-UHFFFAOYSA-N
XLogP5.98
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 130289628) is methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate is CCCCCCCCC(=O)OC(C)Cn1c(CCCC)nc2c(N)nc3cc(C(=O)OC)ccc3c21.
What is the InChIKey of methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is CWAXCFVQRAMQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-5-7-9-10-11-12-14-24(33)36-19(3)18-32-23(13-8-6-2)31-25-26(32)21-16-15-20(28(34)35-4)17-22(21)30-27(25)29/h15-17,19H,5-14,18H2,1-4H3,(H2,29,30).
What are the key properties of methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).