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

C21H29N5O2 — CID 130289827

IUPACmethyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCCN
InChIInChI=1S/C21H29N5O2/c1-3-4-8-17-25-18-19(26(17)12-7-5-6-11-22)15-10-9-14(21(27)28-2)13-16(15)24-20(18)23/h9-10,13H,3-8,11-12,22H2,1-2H3,(H2,23,24)
InChIKeyJEGPXIRROZENJQ-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.42
Rot. Bonds9

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

methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289827) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289827
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Namemethyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCCN
InChIInChI=1S/C21H29N5O2/c1-3-4-8-17-25-18-19(26(17)12-7-5-6-11-22)15-10-9-14(21(27)28-2)13-16(15)24-20(18)23/h9-10,13H,3-8,11-12,22H2,1-2H3,(H2,23,24)
InChIKeyJEGPXIRROZENJQ-UHFFFAOYSA-N
XLogP3.42
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate (CID 130289827) is methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCCN.
What is the InChIKey of methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is JEGPXIRROZENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-3-4-8-17-25-18-19(26(17)12-7-5-6-11-22)15-10-9-14(21(27)28-2)13-16(15)24-20(18)23/h9-10,13H,3-8,11-12,22H2,1-2H3,(H2,23,24).
What are the key properties of methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).