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

C158H201N13O16 — CID 159115692

IUPACbis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1
InChIInChI=1S/C27H33NO2.C26H32N2O2.C25H31N3O2.C20H26N4O2.C20H25NO4.2C20H27NO2/c1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;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;2*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/h3-9,13,20-22,28H,2,10-12,14-18H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;2*3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyKFAYWYBLZAUKPC-UHFFFAOYSA-N
MW2538.42 g/mol
LogP33.61
Rot. Bonds41

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

bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (PubChem CID 159115692) has the molecular formula C158H201N13O16 and a molecular weight of 2538.42 g/mol. Its IUPAC name is bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namebis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
PubChem CID159115692
Molecular FormulaC158H201N13O16
Molecular Weight2538.42 g/mol
Exact Mass2536.53
IUPAC Namebis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1
InChIInChI=1S/C27H33NO2.C26H32N2O2.C25H31N3O2.C20H26N4O2.C20H25NO4.2C20H27NO2/c1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;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;2*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/h3-9,13,20-22,28H,2,10-12,14-18H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;2*3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyKFAYWYBLZAUKPC-UHFFFAOYSA-N
XLogP33.61
TPSA404.74 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds41
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.42
LogP ≤ 533.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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'}

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

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Related Compounds

Ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
CID 18469958
4-[3,5-Bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate
CID 173279197
Ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate
CID 22142994
Ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate
CID 57063397
Ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69311392
Ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
CID 70208190
Ethyl 4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[6-(benzylamino)-5-nitro-2-pyridinyl]amino]-6-(4-methylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 88167531
Ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate
CID 90722162
Ethyl 2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate
CID 91517637
4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid
CID 157249825
6-[[6-(dimethylamino)quinolin-4-yl]amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;5-[(6-isocyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-2-carboxamide;methyl 4-[[6-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate;5-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-2-carboxamide
CID 157258773
Ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 157293220

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The IUPAC name of bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (CID 159115692) is bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;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)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1.
What is the InChIKey of bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The InChIKey is KFAYWYBLZAUKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2.C26H32N2O2.C25H31N3O2.C20H26N4O2.C20H25NO4.2C20H27NO2/c1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;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;2*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/h3-9,13,20-22,28H,2,10-12,14-18H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;2*3-4,8,13-15H,2,5-7,9-12,21H2,1H3.
What are the key properties of bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 2538.42 g/mol, XLogP of 33.61, 41 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 4-(1-adamantylmethyl)-3-aminobenzoate);ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 159115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).