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

C27H38N4O4 — CID 130289819

IUPACmethyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCCCCC(=O)OC(C)Cn1c(CCCC)nc2c(N)nc3cc(C(=O)OC)ccc3c21
InChIInChI=1S/C27H38N4O4/c1-5-7-9-10-11-13-23(32)35-18(3)17-31-22(12-8-6-2)30-24-25(31)20-15-14-19(27(33)34-4)16-21(20)29-26(24)28/h14-16,18H,5-13,17H2,1-4H3,(H2,28,29)
InChIKeyKVLMPHSTTUIKCG-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.59
Rot. Bonds13

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

methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289819) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289819
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Namemethyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCCCCC(=O)OC(C)Cn1c(CCCC)nc2c(N)nc3cc(C(=O)OC)ccc3c21
InChIInChI=1S/C27H38N4O4/c1-5-7-9-10-11-13-23(32)35-18(3)17-31-22(12-8-6-2)30-24-25(31)20-15-14-19(27(33)34-4)16-21(20)29-26(24)28/h14-16,18H,5-13,17H2,1-4H3,(H2,28,29)
InChIKeyKVLMPHSTTUIKCG-UHFFFAOYSA-N
XLogP5.59
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.59
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-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 130289819) is methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate is CCCCCCCC(=O)OC(C)Cn1c(CCCC)nc2c(N)nc3cc(C(=O)OC)ccc3c21.
What is the InChIKey of methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is KVLMPHSTTUIKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-5-7-9-10-11-13-23(32)35-18(3)17-31-22(12-8-6-2)30-24-25(31)20-15-14-19(27(33)34-4)16-21(20)29-26(24)28/h14-16,18H,5-13,17H2,1-4H3,(H2,28,29).
What are the key properties of methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 5.59, 13 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-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).