methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate

C22H28N2O4 — CID 71521893

IUPACmethyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CCCCCCCCc2ccc(C(=O)OC)nc2)cn1
InChIInChI=1S/C22H28N2O4/c1-27-21(25)19-13-11-17(15-23-19)9-7-5-3-4-6-8-10-18-12-14-20(24-16-18)22(26)28-2/h11-16H,3-10H2,1-2H3
InChIKeyJAANGLDOUAZYFO-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.18
Rot. Bonds11

About methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate

methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate (PubChem CID 71521893) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate
PubChem CID71521893
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CCCCCCCCc2ccc(C(=O)OC)nc2)cn1
InChIInChI=1S/C22H28N2O4/c1-27-21(25)19-13-11-17(15-23-19)9-7-5-3-4-6-8-10-18-12-14-20(24-16-18)22(26)28-2/h11-16H,3-10H2,1-2H3
InChIKeyJAANGLDOUAZYFO-UHFFFAOYSA-N
XLogP4.18
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate (CID 71521893) is methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate is COC(=O)c1ccc(CCCCCCCCc2ccc(C(=O)OC)nc2)cn1.
What is the InChIKey of methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate?
The InChIKey is JAANGLDOUAZYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-27-21(25)19-13-11-17(15-23-19)9-7-5-3-4-6-8-10-18-12-14-20(24-16-18)22(26)28-2/h11-16H,3-10H2,1-2H3.
What are the key properties of methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate?
methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[8-(6-methoxycarbonyl-3-pyridinyl)octyl]pyridine-2-carboxylate is sourced from PubChem (CID 71521893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).