methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

C73H94ClN21O11 — CID 159057157

IUPACmethane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESC.C.C.C.C.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc2[nH]c(Cl)nc12.COC(=O)c1cccc2[nH]c(N3CCNCC3)nc12.COC(=O)c1cccc2c1CC(=O)N2.NC(=O)c1cccc2[nH]c(N3CCN(c4ncccn4)CC3)nc12.NC(=O)c1cccc2[nH]c(N3CCNCC3)nc12
InChIInChI=1S/C16H17N7O.C13H16N4O2.C12H15N5O.C10H9NO3.C9H7ClN2O2.C8H10N2O2.5CH4/c17-14(24)11-3-1-4-12-13(11)21-16(20-12)23-9-7-22(8-10-23)15-18-5-2-6-19-15;1-19-12(18)9-3-2-4-10-11(9)16-13(15-10)17-7-5-14-6-8-17;13-11(18)8-2-1-3-9-10(8)16-12(15-9)17-6-4-14-5-7-17;1-14-10(13)6-3-2-4-8-7(6)5-9(12)11-8;1-14-8(13)5-3-2-4-6-7(5)12-9(10)11-6;1-12-8(11)5-3-2-4-6(9)7(5)10;;;;;/h1-6H,7-10H2,(H2,17,24)(H,20,21);2-4,14H,5-8H2,1H3,(H,15,16);1-3,14H,4-7H2,(H2,13,18)(H,15,16);2-4H,5H2,1H3,(H,11,12);2-4H,1H3,(H,11,12);2-4H,9-10H2,1H3;5*1H4
InChIKeyJXZQCHTWPLMBLS-UHFFFAOYSA-N
MW1477.14 g/mol
LogP8.40
Rot. Bonds10

About methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 159057157) has the molecular formula C73H94ClN21O11 and a molecular weight of 1477.14 g/mol. Its IUPAC name is methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Namemethane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
PubChem CID159057157
Molecular FormulaC73H94ClN21O11
Molecular Weight1477.14 g/mol
Exact Mass1475.71
IUPAC Namemethane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESC.C.C.C.C.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc2[nH]c(Cl)nc12.COC(=O)c1cccc2[nH]c(N3CCNCC3)nc12.COC(=O)c1cccc2c1CC(=O)N2.NC(=O)c1cccc2[nH]c(N3CCN(c4ncccn4)CC3)nc12.NC(=O)c1cccc2[nH]c(N3CCNCC3)nc12
InChIInChI=1S/C16H17N7O.C13H16N4O2.C12H15N5O.C10H9NO3.C9H7ClN2O2.C8H10N2O2.5CH4/c17-14(24)11-3-1-4-12-13(11)21-16(20-12)23-9-7-22(8-10-23)15-18-5-2-6-19-15;1-19-12(18)9-3-2-4-10-11(9)16-13(15-10)17-7-5-14-6-8-17;13-11(18)8-2-1-3-9-10(8)16-12(15-9)17-6-4-14-5-7-17;1-14-10(13)6-3-2-4-8-7(6)5-9(12)11-8;1-14-8(13)5-3-2-4-6-7(5)12-9(10)11-6;1-12-8(11)5-3-2-4-6(9)7(5)10;;;;;/h1-6H,7-10H2,(H2,17,24)(H,20,21);2-4,14H,5-8H2,1H3,(H,15,16);1-3,14H,4-7H2,(H2,13,18)(H,15,16);2-4H,5H2,1H3,(H,11,12);2-4H,1H3,(H,11,12);2-4H,9-10H2,1H3;5*1H4
InChIKeyJXZQCHTWPLMBLS-UHFFFAOYSA-N
XLogP8.40
TPSA450.04 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.14
LogP ≤ 58.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate
CID 159984866
bis(N-(1H-benzimidazol-2-yl)-7-(1H-indol-7-ylcarbamoylamino)-1H-indole-2-carboxamide);tetrakis(tetrabutylazanium);tetrabenzoate
CID 139191029
Methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 123512650
Bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate
CID 140821466
1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
CID 157297473
benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane
CID 157480474
tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 157497667
tripotassium;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 2-[[4-(oxomethyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate;2-[[4-(oxomethyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate;dihydroxide
CID 157547199
1-[1-[butyl(pentyl)amino]ethyl]indole-4-carboxylic acid;N-butyl-N-pentyl-4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)indole-1-carboxamide;1H-indole-4-carboxylic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 157580975
2-(2-Imidazol-1-ylphenyl)-5-methyl-3,1-benzoxazin-4-one;2-(3-imidazol-1-ylphenyl)-5-methyl-3,1-benzoxazin-4-one;2-(4-imidazol-1-yl-3-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(5-imidazol-1-yl-3-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-(5-pyrrol-1-yl-2-pyridinyl)-3,1-benzoxazin-4-one;5-methyl-2-(6-pyrrol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one
CID 157615327
1-[butyl(pentyl)carbamoyl]indole-4-carboxylic acid;N-butyl-N-pentyl-4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)indole-1-carboxamide;1H-indole-4-carboxylic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 157692812
1-[4-[2-(dimethylamino)acetyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-6-(2-methoxypyrimidin-5-yl)-N-methyl-1H-benzimidazole-4-carboxamide;methyl 2-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate;methyl 2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
CID 157809869

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (CID 159057157) is methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is C.C.C.C.C.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc2[nH]c(Cl)nc12.COC(=O)c1cccc2[nH]c(N3CCNCC3)nc12.COC(=O)c1cccc2c1CC(=O)N2.NC(=O)c1cccc2[nH]c(N3CCN(c4ncccn4)CC3)nc12.NC(=O)c1cccc2[nH]c(N3CCNCC3)nc12.
What is the InChIKey of methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is JXZQCHTWPLMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O.C13H16N4O2.C12H15N5O.C10H9NO3.C9H7ClN2O2.C8H10N2O2.5CH4/c17-14(24)11-3-1-4-12-13(11)21-16(20-12)23-9-7-22(8-10-23)15-18-5-2-6-19-15;1-19-12(18)9-3-2-4-10-11(9)16-13(15-10)17-7-5-14-6-8-17;13-11(18)8-2-1-3-9-10(8)16-12(15-9)17-6-4-14-5-7-17;1-14-10(13)6-3-2-4-8-7(6)5-9(12)11-8;1-14-8(13)5-3-2-4-6-7(5)12-9(10)11-6;1-12-8(11)5-3-2-4-6(9)7(5)10;;;;;/h1-6H,7-10H2,(H2,17,24)(H,20,21);2-4,14H,5-8H2,1H3,(H,15,16);1-3,14H,4-7H2,(H2,13,18)(H,15,16);2-4H,5H2,1H3,(H,11,12);2-4H,1H3,(H,11,12);2-4H,9-10H2,1H3;5*1H4.
What are the key properties of methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 1477.14 g/mol, XLogP of 8.40, 10 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-chloro-1H-benzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 2-oxo-1,3-dihydroindole-4-carboxylate;methyl 2-piperazin-1-yl-1H-benzimidazole-4-carboxylate;2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;2-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 159057157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).