carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate

C29H29N3O4 — CID 162177241

IUPACcarbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2cc(C(C)(C)C)cc3cccnc23)c1.O=C=O
InChIInChI=1S/C28H29N3O2.CO2/c1-6-18-10-12-29-24(13-18)25-16-20(27(32)33-7-2)15-23(31-25)22-17-21(28(3,4)5)14-19-9-8-11-30-26(19)22;2-1-3/h8-17H,6-7H2,1-5H3;
InChIKeyZONVALGXUAJXEB-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.81
Rot. Bonds5

About carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate

carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 162177241) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID162177241
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namecarbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2cc(C(C)(C)C)cc3cccnc23)c1.O=C=O
InChIInChI=1S/C28H29N3O2.CO2/c1-6-18-10-12-29-24(13-18)25-16-20(27(32)33-7-2)15-23(31-25)22-17-21(28(3,4)5)14-19-9-8-11-30-26(19)22;2-1-3/h8-17H,6-7H2,1-5H3;
InChIKeyZONVALGXUAJXEB-UHFFFAOYSA-N
XLogP5.81
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate (CID 162177241) is carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate is CCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2cc(C(C)(C)C)cc3cccnc23)c1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is ZONVALGXUAJXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2.CO2/c1-6-18-10-12-29-24(13-18)25-16-20(27(32)33-7-2)15-23(31-25)22-17-21(28(3,4)5)14-19-9-8-11-30-26(19)22;2-1-3/h8-17H,6-7H2,1-5H3;.
What are the key properties of carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 2-(6-tert-butylquinolin-8-yl)-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 162177241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).