ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate

C103H133N11O12 — CID 158979946

About ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate

ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (PubChem CID 158979946) has the molecular formula C103H133N11O12 and a molecular weight of 1717.26 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
• PubChem CID: 158979946
• Molecular Formula: C103H133N11O12
• Molecular Weight: 1717.26 g/mol
• Exact Mass: 1716.01
• IUPAC Name: ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1
• InChI: InChI=1S/C22H28N2O2.C21H27N3O2.C20H26N4O2.C20H25NO4.C20H27NO2/c1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
• InChIKey: JOWFTTATAGVFBA-UHFFFAOYSA-N
• XLogP: 21.90
• TPSA: 314.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.26
LogP ≤ 5	21.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?

The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (CID 158979946) is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1.

What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?

The InChIKey is JOWFTTATAGVFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C21H27N3O2.C20H26N4O2.C20H25NO4.C20H27NO2/c1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3.

What are the key properties of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?

ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 1717.26 g/mol, XLogP of 21.90, 30 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 158979946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).