bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate

C131H168N34O27 — CID 162047747

About bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate

bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate (PubChem CID 162047747) has the molecular formula C131H168N34O27 and a molecular weight of 2651.00 g/mol. Its IUPAC name is bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate.

Molecular Properties

• Compound Name: bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate
• PubChem CID: 162047747
• Molecular Formula: C131H168N34O27
• Molecular Weight: 2651.00 g/mol
• Exact Mass: 2649.28
• IUPAC Name: bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cc(OC)c3n2C)cc2nccnc21.CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cc(OC)c3n2C)cc2nccnc21.CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)cc(OC)c3n2C)cc2nccnc21.CCn1c(C=O)cc2nccnc21.CNc1c(OC)cc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].CNc1c(OC)cc(C(=O)O)cc1[N+](=O)[O-].CNc1c(OC)cc(C(=O)OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H35N7O4.2C23H27N7O2.C19H28N4O6.C10H12N2O5.C10H20N2O2.C9H9N3O.C9H10N2O5/c1-7-35-21(15-20-24(35)30-11-10-29-20)25-32-19-13-17(14-22(38-6)23(19)33(25)5)26(36)34-12-8-9-18(16-34)31-27(37)39-28(2,3)4;2*1-4-30-18(12-17-21(30)26-8-7-25-17)22-27-16-10-14(11-19(32-3)20(16)28(22)2)23(31)29-9-5-6-15(24)13-29;1-19(2,3)29-18(25)21-13-7-6-8-22(11-13)17(24)12-9-14(23(26)27)16(20-4)15(10-12)28-5;1-11-9-7(12(14)15)4-6(10(13)17-3)5-8(9)16-2;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-2-12-7(6-13)5-8-9(12)11-4-3-10-8;1-10-8-6(11(14)15)3-5(9(12)13)4-7(8)16-2/h10-11,13-15,18H,7-9,12,16H2,1-6H3,(H,31,37);2*7-8,10-12,15H,4-6,9,13,24H2,1-3H3;9-10,13,20H,6-8,11H2,1-5H3,(H,21,25);4-5,11H,1-3H3;8,11H,4-7H2,1-3H3,(H,12,13);3-6H,2H2,1H3;3-4,10H,1-2H3,(H,12,13)/t18-;2*15-;13-;;8-;;/m1111.1../s1
• InChIKey: YYCXSQABNIJRPJ-KPJQAGMESA-N
• XLogP: 17.37
• TPSA: 738.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 50
• Rotatable Bonds: 29
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.00
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate?

The IUPAC name of bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate (CID 162047747) is bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate.

What is the SMILES notation for bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate?

The canonical SMILES for bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate is CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cc(OC)c3n2C)cc2nccnc21.CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cc(OC)c3n2C)cc2nccnc21.CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)cc(OC)c3n2C)cc2nccnc21.CCn1c(C=O)cc2nccnc21.CNc1c(OC)cc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].CNc1c(OC)cc(C(=O)O)cc1[N+](=O)[O-].CNc1c(OC)cc(C(=O)OC)cc1[N+](=O)[O-].

What is the InChIKey of bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate?

The InChIKey is YYCXSQABNIJRPJ-KPJQAGMESA-N. The full InChI is InChI=1S/C28H35N7O4.2C23H27N7O2.C19H28N4O6.C10H12N2O5.C10H20N2O2.C9H9N3O.C9H10N2O5/c1-7-35-21(15-20-24(35)30-11-10-29-20)25-32-19-13-17(14-22(38-6)23(19)33(25)5)26(36)34-12-8-9-18(16-34)31-27(37)39-28(2,3)4;2*1-4-30-18(12-17-21(30)26-8-7-25-17)22-27-16-10-14(11-19(32-3)20(16)28(22)2)23(31)29-9-5-6-15(24)13-29;1-19(2,3)29-18(25)21-13-7-6-8-22(11-13)17(24)12-9-14(23(26)27)16(20-4)15(10-12)28-5;1-11-9-7(12(14)15)4-6(10(13)17-3)5-8(9)16-2;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-2-12-7(6-13)5-8-9(12)11-4-3-10-8;1-10-8-6(11(14)15)3-5(9(12)13)4-7(8)16-2/h10-11,13-15,18H,7-9,12,16H2,1-6H3,(H,31,37);2*7-8,10-12,15H,4-6,9,13,24H2,1-3H3;9-10,13,20H,6-8,11H2,1-5H3,(H,21,25);4-5,11H,1-3H3;8,11H,4-7H2,1-3H3,(H,12,13);3-6H,2H2,1H3;3-4,10H,1-2H3,(H,12,13)/t18-;2*15-;13-;;8-;;/m1111.1../s1.

What are the key properties of bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate?

bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate has a molecular weight of 2651.00 g/mol, XLogP of 17.37, 29 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 162047747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).