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

C27H28N6O2 — CID 130289829

IUPACmethyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C27H28N6O2/c1-3-4-5-23-31-24-25(21-11-10-20(27(34)35-2)14-22(21)30-26(24)28)33(23)16-19-8-6-18(7-9-19)15-32-13-12-29-17-32/h6-14,17H,3-5,15-16H2,1-2H3,(H2,28,30)
InChIKeyKRKZZTKAAMROPY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.59
Rot. Bonds8

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

methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289829) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289829
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Namemethyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C27H28N6O2/c1-3-4-5-23-31-24-25(21-11-10-20(27(34)35-2)14-22(21)30-26(24)28)33(23)16-19-8-6-18(7-9-19)15-32-13-12-29-17-32/h6-14,17H,3-5,15-16H2,1-2H3,(H2,28,30)
InChIKeyKRKZZTKAAMROPY-UHFFFAOYSA-N
XLogP4.59
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-amino-2-butyl-1-[[4-(diethylcarbamoyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289625
methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 164869569
methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289691
methyl 4-amino-2-butyl-1-(5-methoxy-5-oxopentyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289685
methyl 4-amino-2-butyl-1-[2-(dimethylamino)ethyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 171647408
methyl 4-amino-2-butyl-1-(4-methoxy-4-oxobutyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289627
methyl 4-amino-2-butyl-1-(2-methylsulfanylethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289620
methyl 1-(2-acetyloxypropyl)-4-amino-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130290425
4-amino-2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylic acid
CID 164869581
methyl 4-amino-1-[[1-(aminomethyl)pyrrol-3-yl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-[[3-(aminomethyl)pyrrol-1-yl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-[(4-fluorophenyl)methyl]imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(2-phenylethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(pyridin-4-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(pyrrol-1-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 157076656
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
4-amino-2-butyl-1-[2-[4-(methylaminomethyl)phenyl]ethyl]imidazo[4,5-c]quinoline-7-carboxylic acid
CID 170766181

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (CID 130289829) is methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is KRKZZTKAAMROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-3-4-5-23-31-24-25(21-11-10-20(27(34)35-2)14-22(21)30-26(24)28)33(23)16-19-8-6-18(7-9-19)15-32-13-12-29-17-32/h6-14,17H,3-5,15-16H2,1-2H3,(H2,28,30).
What are the key properties of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 4.59, 8 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-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).