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

C24H27N5O2 — CID 130289687

IUPACmethyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C24H27N5O2/c1-3-4-5-20-28-21-22(29(20)14-16-8-6-15(13-25)7-9-16)18-11-10-17(24(30)31-2)12-19(18)27-23(21)26/h6-12H,3-5,13-14,25H2,1-2H3,(H2,26,27)
InChIKeyMZRQRPABQLFPGF-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.80
Rot. Bonds7

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

methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289687) 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-butylimidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289687
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Namemethyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C24H27N5O2/c1-3-4-5-20-28-21-22(29(20)14-16-8-6-15(13-25)7-9-16)18-11-10-17(24(30)31-2)12-19(18)27-23(21)26/h6-12H,3-5,13-14,25H2,1-2H3,(H2,26,27)
InChIKeyMZRQRPABQLFPGF-UHFFFAOYSA-N
XLogP3.80
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.80
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-butylimidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate (CID 130289687) is methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1.
What is the InChIKey of methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is MZRQRPABQLFPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-4-5-20-28-21-22(29(20)14-16-8-6-15(13-25)7-9-16)18-11-10-17(24(30)31-2)12-19(18)27-23(21)26/h6-12H,3-5,13-14,25H2,1-2H3,(H2,26,27).
What are the key properties of methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.80, 7 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-butylimidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).