1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride

C18H27Cl2N7O — CID 146314887

IUPAC1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride
SMILESCc1nnc2c(C(N)CCCN)nc3cc(N4CCOCC4)ccc3n12.Cl.Cl
InChIInChI=1S/C18H25N7O.2ClH/c1-12-22-23-18-17(14(20)3-2-6-19)21-15-11-13(4-5-16(15)25(12)18)24-7-9-26-10-8-24;;/h4-5,11,14H,2-3,6-10,19-20H2,1H3;2*1H
InChIKeyJIRSXDIQKFRURT-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.00
Rot. Bonds5

About 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride

1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride (PubChem CID 146314887) has the molecular formula C18H27Cl2N7O and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride
PubChem CID146314887
Molecular FormulaC18H27Cl2N7O
Molecular Weight428.37 g/mol
Exact Mass427.17
IUPAC Name1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride
SMILESCc1nnc2c(C(N)CCCN)nc3cc(N4CCOCC4)ccc3n12.Cl.Cl
InChIInChI=1S/C18H25N7O.2ClH/c1-12-22-23-18-17(14(20)3-2-6-19)21-15-11-13(4-5-16(15)25(12)18)24-7-9-26-10-8-24;;/h4-5,11,14H,2-3,6-10,19-20H2,1H3;2*1H
InChIKeyJIRSXDIQKFRURT-UHFFFAOYSA-N
XLogP2.00
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride?
The IUPAC name of 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride (CID 146314887) is 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride?
The canonical SMILES for 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride is Cc1nnc2c(C(N)CCCN)nc3cc(N4CCOCC4)ccc3n12.Cl.Cl.
What is the InChIKey of 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride?
The InChIKey is JIRSXDIQKFRURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O.2ClH/c1-12-22-23-18-17(14(20)3-2-6-19)21-15-11-13(4-5-16(15)25(12)18)24-7-9-26-10-8-24;;/h4-5,11,14H,2-3,6-10,19-20H2,1H3;2*1H.
What are the key properties of 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride?
1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride has a molecular weight of 428.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-7-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 146314887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).