benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

C83H97FN28O14 — CID 157236176

IUPACbenzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2N)CC1.CN1CCNCC1.CN1CCn2c(nc3cc(N)ccc32)C1.CN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.CN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.Nc1cc([N+](=O)[O-])ccc1F.O=C(OCc1ccccc1)N1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.O=[N+]([O-])c1ccc2c(c1)nc1n2CCNC1
InChIInChI=1S/C18H16N4O4.2C11H12N4O2.C11H16N4O2.C11H14N4.C10H10N4O2.C6H5FN2O2.C5H12N2/c23-18(26-12-13-4-2-1-3-5-13)20-8-9-21-16-7-6-14(22(24)25)10-15(16)19-17(21)11-20;2*1-13-4-5-14-10-3-2-8(15(16)17)6-9(10)12-11(14)7-13;1-13-4-6-14(7-5-13)11-3-2-9(15(16)17)8-10(11)12;1-14-4-5-15-10-3-2-8(12)6-9(10)13-11(15)7-14;15-14(16)7-1-2-9-8(5-7)12-10-6-11-3-4-13(9)10;7-5-2-1-4(9(10)11)3-6(5)8;1-7-4-2-6-3-5-7/h1-7,10H,8-9,11-12H2;2*2-3,6H,4-5,7H2,1H3;2-3,8H,4-7,12H2,1H3;2-3,6H,4-5,7,12H2,1H3;1-2,5,11H,3-4,6H2;1-3H,8H2;6H,2-5H2,1H3
InChIKeyAUQWXTRVYDXQLM-UHFFFAOYSA-N
MW1729.87 g/mol
LogP9.75
Rot. Bonds9

About benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (PubChem CID 157236176) has the molecular formula C83H97FN28O14 and a molecular weight of 1729.87 g/mol. Its IUPAC name is benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

Molecular Properties

Compound Namebenzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
PubChem CID157236176
Molecular FormulaC83H97FN28O14
Molecular Weight1729.87 g/mol
Exact Mass1728.77
IUPAC Namebenzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2N)CC1.CN1CCNCC1.CN1CCn2c(nc3cc(N)ccc32)C1.CN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.CN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.Nc1cc([N+](=O)[O-])ccc1F.O=C(OCc1ccccc1)N1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.O=[N+]([O-])c1ccc2c(c1)nc1n2CCNC1
InChIInChI=1S/C18H16N4O4.2C11H12N4O2.C11H16N4O2.C11H14N4.C10H10N4O2.C6H5FN2O2.C5H12N2/c23-18(26-12-13-4-2-1-3-5-13)20-8-9-21-16-7-6-14(22(24)25)10-15(16)19-17(21)11-20;2*1-13-4-5-14-10-3-2-8(15(16)17)6-9(10)12-11(14)7-13;1-13-4-6-14(7-5-13)11-3-2-9(15(16)17)8-10(11)12;1-14-4-5-15-10-3-2-8(12)6-9(10)13-11(15)7-14;15-14(16)7-1-2-9-8(5-7)12-10-6-11-3-4-13(9)10;7-5-2-1-4(9(10)11)3-6(5)8;1-7-4-2-6-3-5-7/h1-7,10H,8-9,11-12H2;2*2-3,6H,4-5,7H2,1H3;2-3,8H,4-7,12H2,1H3;2-3,6H,4-5,7,12H2,1H3;1-2,5,11H,3-4,6H2;1-3H,8H2;6H,2-5H2,1H3
InChIKeyAUQWXTRVYDXQLM-UHFFFAOYSA-N
XLogP9.75
TPSA499.04 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.87
LogP ≤ 59.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole with MolForge

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Related Compounds

benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 50913985
benzyl 8-amino-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl 6-amino-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxylate;2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-6-amine;3-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-6-amine;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-amine;pyrazino[1,2-a]benzimidazol-8-amine;pyrimido[1,2-a]benzimidazol-7-amine;pyrimido[1,2-a]benzimidazol-8-amine
CID 158384923
1-(1-benzylpiperidin-4-yl)-5-bromo-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-(1-benzylpiperidin-4-yl)-4-fluoro-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-(1-benzylpiperidin-4-yl)-5-fluoro-2-[(3R)-pyrrolidin-3-yl]benzimidazole;benzyl N-[3-[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]propyl]carbamate;1-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole
CID 158699613
Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate
CID 159426597
2-(6-amino-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine;2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methyl-5-nitrobenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 160139014
Tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-[methyl(phenylmethoxycarbonyl)amino]-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate;carbononitridic bromide;ZINC
CID 162083824

Frequently Asked Questions

What is the IUPAC name of benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
The IUPAC name of benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (CID 157236176) is benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.
What is the SMILES notation for benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
The canonical SMILES for benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is CN1CCN(c2ccc([N+](=O)[O-])cc2N)CC1.CN1CCNCC1.CN1CCn2c(nc3cc(N)ccc32)C1.CN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.CN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.Nc1cc([N+](=O)[O-])ccc1F.O=C(OCc1ccccc1)N1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1.O=[N+]([O-])c1ccc2c(c1)nc1n2CCNC1.
What is the InChIKey of benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
The InChIKey is AUQWXTRVYDXQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4.2C11H12N4O2.C11H16N4O2.C11H14N4.C10H10N4O2.C6H5FN2O2.C5H12N2/c23-18(26-12-13-4-2-1-3-5-13)20-8-9-21-16-7-6-14(22(24)25)10-15(16)19-17(21)11-20;2*1-13-4-5-14-10-3-2-8(15(16)17)6-9(10)12-11(14)7-13;1-13-4-6-14(7-5-13)11-3-2-9(15(16)17)8-10(11)12;1-14-4-5-15-10-3-2-8(12)6-9(10)13-11(15)7-14;15-14(16)7-1-2-9-8(5-7)12-10-6-11-3-4-13(9)10;7-5-2-1-4(9(10)11)3-6(5)8;1-7-4-2-6-3-5-7/h1-7,10H,8-9,11-12H2;2*2-3,6H,4-5,7H2,1H3;2-3,8H,4-7,12H2,1H3;2-3,6H,4-5,7,12H2,1H3;1-2,5,11H,3-4,6H2;1-3H,8H2;6H,2-5H2,1H3.
What are the key properties of benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole has a molecular weight of 1729.87 g/mol, XLogP of 9.75, 9 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-fluoro-5-nitroaniline;2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-amine;bis(2-methyl-8-nitro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole);1-methylpiperazine;2-(4-methylpiperazin-1-yl)-5-nitroaniline;8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 157236176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).