6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione

C19H23Cl2N7O2 — CID 139251850

IUPAC6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cc(CN2CCN(C)CC2)nn1
InChIInChI=1S/C19H23Cl2N7O2/c1-3-14(28-10-11(24-25-28)9-27-6-4-26(2)5-7-27)15-16(21)12(20)8-13-17(15)23-19(30)18(29)22-13/h8,10,14H,3-7,9H2,1-2H3,(H,22,29)(H,23,30)
InChIKeyJQYMSJFOHOJCEU-UHFFFAOYSA-N
MW452.35 g/mol
LogP1.86
Rot. Bonds5

About 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione

6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 139251850) has the molecular formula C19H23Cl2N7O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID139251850
Molecular FormulaC19H23Cl2N7O2
Molecular Weight452.35 g/mol
Exact Mass451.13
IUPAC Name6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cc(CN2CCN(C)CC2)nn1
InChIInChI=1S/C19H23Cl2N7O2/c1-3-14(28-10-11(24-25-28)9-27-6-4-26(2)5-7-27)15-16(21)12(20)8-13-17(15)23-19(30)18(29)22-13/h8,10,14H,3-7,9H2,1-2H3,(H,22,29)(H,23,30)
InChIKeyJQYMSJFOHOJCEU-UHFFFAOYSA-N
XLogP1.86
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6,7-Dichloro-5-[1-(triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10640850
6,7-Dichloro-5-(triazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733850
6,7-Dichloro-5-(pyridin-2-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10687263
6,7-Dichloro-5-(pyrazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733779
6,7-Dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10764775
6,7-Dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10844290
6,7-dichloro-5-(1-(pyridin-2-yl)propyl)quinoxaline-2,3(1H,4H)-dione
CID 44447612
6,7-Dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 19068890
1,4-Dihydro-6,7-dichloro-5-[5-(N,N-dimethylaminomethyl)-1,2,3-benzotriazol-1-ylmethyl]quinoxalin-2,3-dione
CID 19068896
6,7-Dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 23224989
5-[[4-[2-(Benzylamino)ethyl]pyrazol-1-yl]methyl]-6,7-dichloro-1,4-dihydroquinoxaline-2,3-dione
CID 141916833
6,7-Dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 19068891

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione (CID 139251850) is 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione is CCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cc(CN2CCN(C)CC2)nn1.
What is the InChIKey of 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is JQYMSJFOHOJCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N7O2/c1-3-14(28-10-11(24-25-28)9-27-6-4-26(2)5-7-27)15-16(21)12(20)8-13-17(15)23-19(30)18(29)22-13/h8,10,14H,3-7,9H2,1-2H3,(H,22,29)(H,23,30).
What are the key properties of 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 452.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 139251850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).