ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate

C30H33N3O6 — CID 134973169

IUPACethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C2CC(c3cc(C(=O)OCC)ccn3)CC(c3cc(C(=O)OCC)ccn3)C2)c1
InChIInChI=1S/C30H33N3O6/c1-4-37-28(34)19-7-10-31-25(16-19)22-13-23(26-17-20(8-11-32-26)29(35)38-5-2)15-24(14-22)27-18-21(9-12-33-27)30(36)39-6-3/h7-12,16-18,22-24H,4-6,13-15H2,1-3H3
InChIKeyKEYBXEATAPEHGS-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.24
Rot. Bonds9

About ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate

ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate (PubChem CID 134973169) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate
PubChem CID134973169
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Nameethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C2CC(c3cc(C(=O)OCC)ccn3)CC(c3cc(C(=O)OCC)ccn3)C2)c1
InChIInChI=1S/C30H33N3O6/c1-4-37-28(34)19-7-10-31-25(16-19)22-13-23(26-17-20(8-11-32-26)29(35)38-5-2)15-24(14-22)27-18-21(9-12-33-27)30(36)39-6-3/h7-12,16-18,22-24H,4-6,13-15H2,1-3H3
InChIKeyKEYBXEATAPEHGS-UHFFFAOYSA-N
XLogP5.24
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate (CID 134973169) is ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(C2CC(c3cc(C(=O)OCC)ccn3)CC(c3cc(C(=O)OCC)ccn3)C2)c1.
What is the InChIKey of ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate?
The InChIKey is KEYBXEATAPEHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-4-37-28(34)19-7-10-31-25(16-19)22-13-23(26-17-20(8-11-32-26)29(35)38-5-2)15-24(14-22)27-18-21(9-12-33-27)30(36)39-6-3/h7-12,16-18,22-24H,4-6,13-15H2,1-3H3.
What are the key properties of ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate?
ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate is sourced from PubChem (CID 134973169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).