2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine

C50H64N12O3 — CID 159456862

IUPAC2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine
SMILESC.CCCCCc1nc2c([nH]1)c(N)nc1ccccc12.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCO.CCCCc1nc2c([nH]1)c(N)nc1ccccc12
InChIInChI=1S/C20H26N4O3.C15H18N4.C14H16N4.CH4/c1-3-4-7-16-23-17-18(24(16)10-5-6-11-25)14-9-8-13(20(26)27-2)12-15(14)22-19(17)21;1-2-3-4-9-12-18-13-10-7-5-6-8-11(10)17-15(16)14(13)19-12;1-2-3-8-11-17-12-9-6-4-5-7-10(9)16-14(15)13(12)18-11;/h8-9,12,25H,3-7,10-11H2,1-2H3,(H2,21,22);5-8H,2-4,9H2,1H3,(H2,16,17)(H,18,19);4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18);1H4
InChIKeyLUBVVURCRYFHGK-UHFFFAOYSA-N
MW881.14 g/mol
LogP10.17
Rot. Bonds15

About 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine

2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine (PubChem CID 159456862) has the molecular formula C50H64N12O3 and a molecular weight of 881.14 g/mol. Its IUPAC name is 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine
PubChem CID159456862
Molecular FormulaC50H64N12O3
Molecular Weight881.14 g/mol
Exact Mass880.52
IUPAC Name2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine
SMILESC.CCCCCc1nc2c([nH]1)c(N)nc1ccccc12.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCO.CCCCc1nc2c([nH]1)c(N)nc1ccccc12
InChIInChI=1S/C20H26N4O3.C15H18N4.C14H16N4.CH4/c1-3-4-7-16-23-17-18(24(16)10-5-6-11-25)14-9-8-13(20(26)27-2)12-15(14)22-19(17)21;1-2-3-4-9-12-18-13-10-7-5-6-8-11(10)17-15(16)14(13)19-12;1-2-3-8-11-17-12-9-6-4-5-7-10(9)16-14(15)13(12)18-11;/h8-9,12,25H,3-7,10-11H2,1-2H3,(H2,21,22);5-8H,2-4,9H2,1H3,(H2,16,17)(H,18,19);4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18);1H4
InChIKeyLUBVVURCRYFHGK-UHFFFAOYSA-N
XLogP10.17
TPSA238.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500881.14
LogP ≤ 510.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
TLR7/8 agonist 6
CID 130289687
Methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130289827
methyl 3-[N-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 145955547
methyl 2-hydroxy-3-[N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 145971746
4-Amino-2-butyl-1-(2-hydroxy-2-methylpropyl)-7-methoxycarbonyl-1H-imidazo[4,5-c]quinoline
CID 71284052
methyl 4-amino-2-butyl-1-[(2R)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292267
methyl 4-amino-2-butyl-1-[(2S)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292269
Methyl 4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292276
methyl 4-amino-2-butyl-1-(2-hydroxypropyl)-1H-imidazo[4,5-c]quinoline-7-carboxylate
CID 71292278
Methyl 4-amino-2-butyl-1-(2-methoxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292304
Methyl 4-amino-2-benzyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292306

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine (CID 159456862) is 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine is C.CCCCCc1nc2c([nH]1)c(N)nc1ccccc12.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCO.CCCCc1nc2c([nH]1)c(N)nc1ccccc12.
What is the InChIKey of 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine?
The InChIKey is LUBVVURCRYFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C15H18N4.C14H16N4.CH4/c1-3-4-7-16-23-17-18(24(16)10-5-6-11-25)14-9-8-13(20(26)27-2)12-15(14)22-19(17)21;1-2-3-4-9-12-18-13-10-7-5-6-8-11(10)17-15(16)14(13)19-12;1-2-3-8-11-17-12-9-6-4-5-7-10(9)16-14(15)13(12)18-11;/h8-9,12,25H,3-7,10-11H2,1-2H3,(H2,21,22);5-8H,2-4,9H2,1H3,(H2,16,17)(H,18,19);4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18);1H4.
What are the key properties of 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine?
2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine has a molecular weight of 881.14 g/mol, XLogP of 10.17, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3H-imidazo[4,5-c]quinolin-4-amine;methane;methyl 4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinoline-7-carboxylate;2-pentyl-3H-imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 159456862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).