(4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid

C54H54N10O20 — CID 158479546

About (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid

(4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid (PubChem CID 158479546) has the molecular formula C54H54N10O20 and a molecular weight of 1163.08 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid.

Molecular Properties

• Compound Name: (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid
• PubChem CID: 158479546
• Molecular Formula: C54H54N10O20
• Molecular Weight: 1163.08 g/mol
• Exact Mass: 1162.35
• IUPAC Name: (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid
• SMILES: COc1cc(N)c(N)cc1C(=O)O.COc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(=O)O.COc1cc([N+](=O)[O-])ccc1C(=O)O.COc1cc2nc[nH]c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.COc1cc2nc[nH]c2cc1C(=O)O
• InChI: InChI=1S/C21H23N3O2.C9H8N2O3.C8H6N2O7.C8H10N2O3.C8H7NO5/c1-26-20-13-19-18(22-14-23-19)12-17(20)21(25)24-9-7-16(8-10-24)11-15-5-3-2-4-6-15;1-14-8-3-7-6(10-4-11-7)2-5(8)9(12)13;1-17-7-3-6(10(15)16)5(9(13)14)2-4(7)8(11)12;1-13-7-3-6(10)5(9)2-4(7)8(11)12;1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-6,12-14,16H,7-11H2,1H3,(H,22,23);2-4H,1H3,(H,10,11)(H,12,13);2-3H,1H3,(H,11,12);2-3H,9-10H2,1H3,(H,11,12);2-4H,1H3,(H,10,11)
• InChIKey: HHIVPFLWDJPHLW-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 454.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.08
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid?

The IUPAC name of (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid (CID 158479546) is (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid.

What is the SMILES notation for (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid?

The canonical SMILES for (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid is COc1cc(N)c(N)cc1C(=O)O.COc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(=O)O.COc1cc([N+](=O)[O-])ccc1C(=O)O.COc1cc2nc[nH]c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.COc1cc2nc[nH]c2cc1C(=O)O.

What is the InChIKey of (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid?

The InChIKey is HHIVPFLWDJPHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.C9H8N2O3.C8H6N2O7.C8H10N2O3.C8H7NO5/c1-26-20-13-19-18(22-14-23-19)12-17(20)21(25)24-9-7-16(8-10-24)11-15-5-3-2-4-6-15;1-14-8-3-7-6(10-4-11-7)2-5(8)9(12)13;1-17-7-3-6(10(15)16)5(9(13)14)2-4(7)8(11)12;1-13-7-3-6(10)5(9)2-4(7)8(11)12;1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-6,12-14,16H,7-11H2,1H3,(H,22,23);2-4H,1H3,(H,10,11)(H,12,13);2-3H,1H3,(H,11,12);2-3H,9-10H2,1H3,(H,11,12);2-4H,1H3,(H,10,11).

What are the key properties of (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid?

(4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid has a molecular weight of 1163.08 g/mol, XLogP of 8.01, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid is sourced from PubChem (CID 158479546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).