bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride

C40H44Cl2N8O — CID 137220071

IUPACbis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride
SMILESCc1cc(Nc2ccc(C(C)C)cc2)c2c(ccc3ncnc32)[nH]1.Cc1cc(Nc2ccc(C(C)C)cc2)c2c(ccc3ncnc32)[nH]1.Cl.Cl.O
InChIInChI=1S/2C20H20N4.2ClH.H2O/c2*1-12(2)14-4-6-15(7-5-14)24-18-10-13(3)23-16-8-9-17-20(19(16)18)22-11-21-17;;;/h2*4-12,23-24H,1-3H3;2*1H;1H2
InChIKeyLVBKDPCLUBUAAO-UHFFFAOYSA-N
MW723.75 g/mol
LogP10.59
Rot. Bonds6

About bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride

bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride (PubChem CID 137220071) has the molecular formula C40H44Cl2N8O and a molecular weight of 723.75 g/mol. Its IUPAC name is bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride
PubChem CID137220071
Molecular FormulaC40H44Cl2N8O
Molecular Weight723.75 g/mol
Exact Mass722.30
IUPAC Namebis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride
SMILESCc1cc(Nc2ccc(C(C)C)cc2)c2c(ccc3ncnc32)[nH]1.Cc1cc(Nc2ccc(C(C)C)cc2)c2c(ccc3ncnc32)[nH]1.Cl.Cl.O
InChIInChI=1S/2C20H20N4.2ClH.H2O/c2*1-12(2)14-4-6-15(7-5-14)24-18-10-13(3)23-16-8-9-17-20(19(16)18)22-11-21-17;;;/h2*4-12,23-24H,1-3H3;2*1H;1H2
InChIKeyLVBKDPCLUBUAAO-UHFFFAOYSA-N
XLogP10.59
TPSA138.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.75
LogP ≤ 510.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?
The IUPAC name of bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride (CID 137220071) is bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride.
What is the SMILES notation for bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?
The canonical SMILES for bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride is Cc1cc(Nc2ccc(C(C)C)cc2)c2c(ccc3ncnc32)[nH]1.Cc1cc(Nc2ccc(C(C)C)cc2)c2c(ccc3ncnc32)[nH]1.Cl.Cl.O.
What is the InChIKey of bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?
The InChIKey is LVBKDPCLUBUAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4.2ClH.H2O/c2*1-12(2)14-4-6-15(7-5-14)24-18-10-13(3)23-16-8-9-17-20(19(16)18)22-11-21-17;;;/h2*4-12,23-24H,1-3H3;2*1H;1H2.
What are the key properties of bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride?
bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride has a molecular weight of 723.75 g/mol, XLogP of 10.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyl-N-(4-propan-2-ylphenyl)-6H-imidazo[4,5-f]quinolin-9-amine);hydrate;dihydrochloride is sourced from PubChem (CID 137220071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).