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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Related Compounds

Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
ethyl 2-amino-1-benzyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 705218
Methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 10142320
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254
Ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
CID 20779947
3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323575
Methyl 5-methyl-11-(4-methyl-1,4-diazepan-1-yl)indolo[2,3-b]quinoline-9-carboxylate
CID 71699396
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
TLR7/8 agonist 6
CID 130289687
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273

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).