heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate

C25H40N2O6 — CID 54061155

IUPACheptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
SMILESCCCCCCCCOC(=O)CNC(=O)c1ncc(C(=O)OCCCCCCC)cc1OC
InChIInChI=1S/C25H40N2O6/c1-4-6-8-10-12-13-15-32-22(28)19-27-24(29)23-21(31-3)17-20(18-26-23)25(30)33-16-14-11-9-7-5-2/h17-18H,4-16,19H2,1-3H3,(H,27,29)
InChIKeyLZUFZJZGXVRYCQ-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.85
Rot. Bonds18

About heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate

heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate (PubChem CID 54061155) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameheptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
PubChem CID54061155
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Nameheptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
SMILESCCCCCCCCOC(=O)CNC(=O)c1ncc(C(=O)OCCCCCCC)cc1OC
InChIInChI=1S/C25H40N2O6/c1-4-6-8-10-12-13-15-32-22(28)19-27-24(29)23-21(31-3)17-20(18-26-23)25(30)33-16-14-11-9-7-5-2/h17-18H,4-16,19H2,1-3H3,(H,27,29)
InChIKeyLZUFZJZGXVRYCQ-UHFFFAOYSA-N
XLogP4.85
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate?
The IUPAC name of heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate (CID 54061155) is heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate is CCCCCCCCOC(=O)CNC(=O)c1ncc(C(=O)OCCCCCCC)cc1OC.
What is the InChIKey of heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate?
The InChIKey is LZUFZJZGXVRYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-4-6-8-10-12-13-15-32-22(28)19-27-24(29)23-21(31-3)17-20(18-26-23)25(30)33-16-14-11-9-7-5-2/h17-18H,4-16,19H2,1-3H3,(H,27,29).
What are the key properties of heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate?
heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 4.85, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 54061155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).