ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate

C97H121ClN10O20 — CID 159036262

About ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate

ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate (PubChem CID 159036262) has the molecular formula C97H121ClN10O20 and a molecular weight of 1782.54 g/mol. Its IUPAC name is ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
• PubChem CID: 159036262
• Molecular Formula: C97H121ClN10O20
• Molecular Weight: 1782.54 g/mol
• Exact Mass: 1780.84
• IUPAC Name: ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(CC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/2C25H32N2O4.C24H30N2O4.C15H20N2O4.C8H7ClN2O4/c1-3-31-25(29)20-13-14-22(27-21-7-5-4-6-8-21)23(16-20)26-17-19-11-9-18(10-12-19)15-24(28)30-2;1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-21-15(18)12-9-14(17(19)20)13(16-10-12)8-11-6-4-3-5-7-11;1-2-15-8(12)5-3-6(11(13)14)7(9)10-4-5/h9-14,16,21,26-27H,3-8,15,17H2,1-2H3;10-16,21,26-27H,3-9,17H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;9-11H,2-8H2,1H3;3-4H,2H2,1H3
• InChIKey: JVMLWLKPTCQXFJ-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 394.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.54
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate?

The IUPAC name of ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate (CID 159036262) is ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate?

The canonical SMILES for ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate is CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(CC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate?

The InChIKey is JVMLWLKPTCQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H32N2O4.C24H30N2O4.C15H20N2O4.C8H7ClN2O4/c1-3-31-25(29)20-13-14-22(27-21-7-5-4-6-8-21)23(16-20)26-17-19-11-9-18(10-12-19)15-24(28)30-2;1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-21-15(18)12-9-14(17(19)20)13(16-10-12)8-11-6-4-3-5-7-11;1-2-15-8(12)5-3-6(11(13)14)7(9)10-4-5/h9-14,16,21,26-27H,3-8,15,17H2,1-2H3;10-16,21,26-27H,3-9,17H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;9-11H,2-8H2,1H3;3-4H,2H2,1H3.

What are the key properties of ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate?

ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate has a molecular weight of 1782.54 g/mol, XLogP of 20.45, 34 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 159036262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).