methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate

C24H24N4O4 — CID 130289624

IUPACmethyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O4/c1-3-4-5-20-27-21-22(28(20)12-14-6-9-18-19(10-14)32-13-31-18)16-8-7-15(24(29)30-2)11-17(16)26-23(21)25/h6-11H,3-5,12-13H2,1-2H3,(H2,25,26)
InChIKeyZBTSKMCDFIUAAA-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.07
Rot. Bonds6

About methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289624) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289624
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namemethyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O4/c1-3-4-5-20-27-21-22(28(20)12-14-6-9-18-19(10-14)32-13-31-18)16-8-7-15(24(29)30-2)11-17(16)26-23(21)25/h6-11H,3-5,12-13H2,1-2H3,(H2,25,26)
InChIKeyZBTSKMCDFIUAAA-UHFFFAOYSA-N
XLogP4.07
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate (CID 130289624) is methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is ZBTSKMCDFIUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-3-4-5-20-27-21-22(28(20)12-14-6-9-18-19(10-14)32-13-31-18)16-8-7-15(24(29)30-2)11-17(16)26-23(21)25/h6-11H,3-5,12-13H2,1-2H3,(H2,25,26).
What are the key properties of methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(1,3-benzodioxol-5-ylmethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).