2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline

C30H29N7O6 — CID 53363931

IUPAC2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(c4ccc5c(c4)OCO5)CC3)c(N3CCN(c4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C30H29N7O6/c38-37(39)22-1-4-23-24(15-22)32-30(36-13-9-34(10-14-36)21-3-6-26-28(17-21)43-19-41-26)29(31-23)35-11-7-33(8-12-35)20-2-5-25-27(16-20)42-18-40-25/h1-6,15-17H,7-14,18-19H2
InChIKeyMBENEJWFVHKAJW-UHFFFAOYSA-N
MW583.61 g/mol
LogP3.65
Rot. Bonds5

About 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline

2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline (PubChem CID 53363931) has the molecular formula C30H29N7O6 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline.

Molecular Properties

Compound Name2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline
PubChem CID53363931
Molecular FormulaC30H29N7O6
Molecular Weight583.61 g/mol
Exact Mass583.22
IUPAC Name2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(c4ccc5c(c4)OCO5)CC3)c(N3CCN(c4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C30H29N7O6/c38-37(39)22-1-4-23-24(15-22)32-30(36-13-9-34(10-14-36)21-3-6-26-28(17-21)43-19-41-26)29(31-23)35-11-7-33(8-12-35)20-2-5-25-27(16-20)42-18-40-25/h1-6,15-17H,7-14,18-19H2
InChIKeyMBENEJWFVHKAJW-UHFFFAOYSA-N
XLogP3.65
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine
CID 53364020
N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 11728952
1-[4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-nitrobenzimidazole
CID 57028360
1-[4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-6-nitrobenzimidazole
CID 57231154
1-[4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole
CID 57256237
1-[4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole
CID 57285092
N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine
CID 66931233
1-[4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine;1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-nitrobenzimidazole
CID 67856426
3-[4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine;1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-6-nitrobenzimidazole
CID 67856456
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitroquinoxalin-2-amine
CID 141240655
N-(1,3-benzodioxol-5-yl)-3-nitropyridin-2-amine;2-N-(1,3-benzodioxol-5-yl)pyridine-2,3-diamine;molecular hydrogen
CID 161564168
1-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)-1H-imidazo[4,5-b]quinoxaline
CID 3362308

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline?
The IUPAC name of 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline (CID 53363931) is 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline.
What is the SMILES notation for 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline?
The canonical SMILES for 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline is O=[N+]([O-])c1ccc2nc(N3CCN(c4ccc5c(c4)OCO5)CC3)c(N3CCN(c4ccc5c(c4)OCO5)CC3)nc2c1.
What is the InChIKey of 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline?
The InChIKey is MBENEJWFVHKAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O6/c38-37(39)22-1-4-23-24(15-22)32-30(36-13-9-34(10-14-36)21-3-6-26-28(17-21)43-19-41-26)29(31-23)35-11-7-33(8-12-35)20-2-5-25-27(16-20)42-18-40-25/h1-6,15-17H,7-14,18-19H2.
What are the key properties of 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline?
2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline has a molecular weight of 583.61 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-nitroquinoxaline is sourced from PubChem (CID 53363931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).