tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid

C122H126BCl3N32O8 — CID 160976678

IUPACtert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid
SMILESCC(C)(C)OC(=O)N1CCC(OC=O)CC1.Clc1nccnc1Cl.OB(O)c1ccccc1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4-c4ccccc4)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4-c4ccccc4)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCNCC3)[nH]c2c1
InChIInChI=1S/2C23H20N6.C18H22N4O2.C17H15ClN6.C13H14N4.C11H19NO4.C7H7N3.C6H7BO2.C4H2Cl2N2/c2*1-24-18-7-8-19-20(15-18)28-22(27-19)17-9-13-29(14-10-17)23-21(25-11-12-26-23)16-5-3-2-4-6-16;1-18(2,3)24-17(23)22-9-7-12(8-10-22)16-20-14-6-5-13(19-4)11-15(14)21-16;1-19-12-2-3-13-14(10-12)23-16(22-13)11-4-8-24(9-5-11)17-15(18)20-6-7-21-17;1-14-10-2-3-11-12(8-10)17-13(16-11)9-4-6-15-7-5-9;1-11(2,3)16-10(14)12-6-4-9(5-7-12)15-8-13;1-10-5-2-3-6(8)7(9)4-5;8-7(9)6-4-2-1-3-5-6;5-3-4(6)8-2-1-7-3/h2*2-8,11-12,15,17H,9-10,13-14H2,(H,27,28);5-6,11-12H,7-10H2,1-3H3,(H,20,21);2-3,6-7,10-11H,4-5,8-9H2,(H,22,23);2-3,8-9,15H,4-7H2,(H,16,17);8-9H,4-7H2,1-3H3;2-4H,8-9H2;1-5,8-9H;1-2H
InChIKeySYYSLGRPZXVNCH-UHFFFAOYSA-N
MW2285.74 g/mol
LogP24.77
Rot. Bonds13

About tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid

tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid (PubChem CID 160976678) has the molecular formula C122H126BCl3N32O8 and a molecular weight of 2285.74 g/mol. Its IUPAC name is tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid.

Molecular Properties

Compound Nametert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid
PubChem CID160976678
Molecular FormulaC122H126BCl3N32O8
Molecular Weight2285.74 g/mol
Exact Mass2282.96
IUPAC Nametert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid
SMILESCC(C)(C)OC(=O)N1CCC(OC=O)CC1.Clc1nccnc1Cl.OB(O)c1ccccc1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4-c4ccccc4)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4-c4ccccc4)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCNCC3)[nH]c2c1
InChIInChI=1S/2C23H20N6.C18H22N4O2.C17H15ClN6.C13H14N4.C11H19NO4.C7H7N3.C6H7BO2.C4H2Cl2N2/c2*1-24-18-7-8-19-20(15-18)28-22(27-19)17-9-13-29(14-10-17)23-21(25-11-12-26-23)16-5-3-2-4-6-16;1-18(2,3)24-17(23)22-9-7-12(8-10-22)16-20-14-6-5-13(19-4)11-15(14)21-16;1-19-12-2-3-13-14(10-12)23-16(22-13)11-4-8-24(9-5-11)17-15(18)20-6-7-21-17;1-14-10-2-3-11-12(8-10)17-13(16-11)9-4-6-15-7-5-9;1-11(2,3)16-10(14)12-6-4-9(5-7-12)15-8-13;1-10-5-2-3-6(8)7(9)4-5;8-7(9)6-4-2-1-3-5-6;5-3-4(6)8-2-1-7-3/h2*2-8,11-12,15,17H,9-10,13-14H2,(H,27,28);5-6,11-12H,7-10H2,1-3H3,(H,20,21);2-3,6-7,10-11H,4-5,8-9H2,(H,22,23);2-3,8-9,15H,4-7H2,(H,16,17);8-9H,4-7H2,1-3H3;2-4H,8-9H2;1-5,8-9H;1-2H
InChIKeySYYSLGRPZXVNCH-UHFFFAOYSA-N
XLogP24.77
TPSA472.31 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002285.74
LogP ≤ 524.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid?
The IUPAC name of tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid (CID 160976678) is tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid.
What is the SMILES notation for tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid?
The canonical SMILES for tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid is CC(C)(C)OC(=O)N1CCC(OC=O)CC1.Clc1nccnc1Cl.OB(O)c1ccccc1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4-c4ccccc4)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4-c4ccccc4)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1.[C-]#[N+]c1ccc2nc(C3CCNCC3)[nH]c2c1.
What is the InChIKey of tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid?
The InChIKey is SYYSLGRPZXVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20N6.C18H22N4O2.C17H15ClN6.C13H14N4.C11H19NO4.C7H7N3.C6H7BO2.C4H2Cl2N2/c2*1-24-18-7-8-19-20(15-18)28-22(27-19)17-9-13-29(14-10-17)23-21(25-11-12-26-23)16-5-3-2-4-6-16;1-18(2,3)24-17(23)22-9-7-12(8-10-22)16-20-14-6-5-13(19-4)11-15(14)21-16;1-19-12-2-3-13-14(10-12)23-16(22-13)11-4-8-24(9-5-11)17-15(18)20-6-7-21-17;1-14-10-2-3-11-12(8-10)17-13(16-11)9-4-6-15-7-5-9;1-11(2,3)16-10(14)12-6-4-9(5-7-12)15-8-13;1-10-5-2-3-6(8)7(9)4-5;8-7(9)6-4-2-1-3-5-6;5-3-4(6)8-2-1-7-3/h2*2-8,11-12,15,17H,9-10,13-14H2,(H,27,28);5-6,11-12H,7-10H2,1-3H3,(H,20,21);2-3,6-7,10-11H,4-5,8-9H2,(H,22,23);2-3,8-9,15H,4-7H2,(H,16,17);8-9H,4-7H2,1-3H3;2-4H,8-9H2;1-5,8-9H;1-2H.
What are the key properties of tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid?
tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid has a molecular weight of 2285.74 g/mol, XLogP of 24.77, 13 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid is sourced from PubChem (CID 160976678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).