3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride

C17H24Cl2N6O — CID 22921938

IUPAC3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride
SMILESCCn1c(=O)[nH]c2cc3c(N4CCCN(C)CC4)ncnc3cc21.Cl.Cl
InChIInChI=1S/C17H22N6O.2ClH/c1-3-23-15-10-13-12(9-14(15)20-17(23)24)16(19-11-18-13)22-6-4-5-21(2)7-8-22;;/h9-11H,3-8H2,1-2H3,(H,20,24);2*1H
InChIKeyVERYPYPLJLLGMU-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.28
Rot. Bonds2

About 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride

3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride (PubChem CID 22921938) has the molecular formula C17H24Cl2N6O and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride
PubChem CID22921938
Molecular FormulaC17H24Cl2N6O
Molecular Weight399.33 g/mol
Exact Mass398.14
IUPAC Name3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride
SMILESCCn1c(=O)[nH]c2cc3c(N4CCCN(C)CC4)ncnc3cc21.Cl.Cl
InChIInChI=1S/C17H22N6O.2ClH/c1-3-23-15-10-13-12(9-14(15)20-17(23)24)16(19-11-18-13)22-6-4-5-21(2)7-8-22;;/h9-11H,3-8H2,1-2H3,(H,20,24);2*1H
InChIKeyVERYPYPLJLLGMU-UHFFFAOYSA-N
XLogP2.28
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride?
The IUPAC name of 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride (CID 22921938) is 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride.
What is the SMILES notation for 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride?
The canonical SMILES for 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride is CCn1c(=O)[nH]c2cc3c(N4CCCN(C)CC4)ncnc3cc21.Cl.Cl.
What is the InChIKey of 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride?
The InChIKey is VERYPYPLJLLGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.2ClH/c1-3-23-15-10-13-12(9-14(15)20-17(23)24)16(19-11-18-13)22-6-4-5-21(2)7-8-22;;/h9-11H,3-8H2,1-2H3,(H,20,24);2*1H.
What are the key properties of 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride?
3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride has a molecular weight of 399.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride is sourced from PubChem (CID 22921938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).