methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate

C24H27N5O2 — CID 163196472

IUPACmethyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N)c1nc(CC(C)C)n(Cc3ccc(CN)cc3)c12
InChIInChI=1S/C24H27N5O2/c1-14(2)10-20-28-21-22(29(20)13-16-6-4-15(12-25)5-7-16)18-9-8-17(24(30)31-3)11-19(18)27-23(21)26/h4-9,11,14H,10,12-13,25H2,1-3H3,(H2,26,27)
InChIKeyZLDNOUHDDANJBL-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.66
Rot. Bonds6

About methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 163196472) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID163196472
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Namemethyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N)c1nc(CC(C)C)n(Cc3ccc(CN)cc3)c12
InChIInChI=1S/C24H27N5O2/c1-14(2)10-20-28-21-22(29(20)13-16-6-4-15(12-25)5-7-16)18-9-8-17(24(30)31-3)11-19(18)27-23(21)26/h4-9,11,14H,10,12-13,25H2,1-3H3,(H2,26,27)
InChIKeyZLDNOUHDDANJBL-UHFFFAOYSA-N
XLogP3.66
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 163196472) is methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate is COC(=O)c1ccc2c(c1)nc(N)c1nc(CC(C)C)n(Cc3ccc(CN)cc3)c12.
What is the InChIKey of methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is ZLDNOUHDDANJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-14(2)10-20-28-21-22(29(20)13-16-6-4-15(12-25)5-7-16)18-9-8-17(24(30)31-3)11-19(18)27-23(21)26/h4-9,11,14H,10,12-13,25H2,1-3H3,(H2,26,27).
What are the key properties of methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 163196472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).