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

C17H19Cl2N7O2 — CID 10764775

IUPAC6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCN1CCN(Cc2cn(Cc3c(Cl)c(Cl)cc4[nH]c(=O)c(=O)[nH]c34)nn2)CC1
InChIInChI=1S/C17H19Cl2N7O2/c1-24-2-4-25(5-3-24)7-10-8-26(23-22-10)9-11-14(19)12(18)6-13-15(11)21-17(28)16(27)20-13/h6,8H,2-5,7,9H2,1H3,(H,20,27)(H,21,28)
InChIKeyDNQUBIRWGVEXHT-UHFFFAOYSA-N
MW424.29 g/mol
LogP0.91
Rot. Bonds4

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

6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10764775) has the molecular formula C17H19Cl2N7O2 and a molecular weight of 424.29 g/mol. Its IUPAC name is 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10764775
Molecular FormulaC17H19Cl2N7O2
Molecular Weight424.29 g/mol
Exact Mass423.10
IUPAC Name6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCN1CCN(Cc2cn(Cc3c(Cl)c(Cl)cc4[nH]c(=O)c(=O)[nH]c34)nn2)CC1
InChIInChI=1S/C17H19Cl2N7O2/c1-24-2-4-25(5-3-24)7-10-8-26(23-22-10)9-11-14(19)12(18)6-13-15(11)21-17(28)16(27)20-13/h6,8H,2-5,7,9H2,1H3,(H,20,27)(H,21,28)
InChIKeyDNQUBIRWGVEXHT-UHFFFAOYSA-N
XLogP0.91
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 50.91
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-(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-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 139251850
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-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 10764775) is 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is CN1CCN(Cc2cn(Cc3c(Cl)c(Cl)cc4[nH]c(=O)c(=O)[nH]c34)nn2)CC1.
What is the InChIKey of 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is DNQUBIRWGVEXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N7O2/c1-24-2-4-25(5-3-24)7-10-8-26(23-22-10)9-11-14(19)12(18)6-13-15(11)21-17(28)16(27)20-13/h6,8H,2-5,7,9H2,1H3,(H,20,27)(H,21,28).
What are the key properties of 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 424.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10764775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).