5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide

C44H42N8O5 — CID 102404568

IUPAC5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCOc1cc(C(=O)Nc2ccc3ccc(OCc4ccccn4)nc3n2)cc(C(=O)Nc2ccc3ccc(OCc4ccccn4)nc3n2)c1
InChIInChI=1S/C44H42N8O5/c1-2-3-4-5-6-11-24-55-36-26-32(43(53)49-37-18-14-30-16-20-39(51-41(30)47-37)56-28-34-12-7-9-22-45-34)25-33(27-36)44(54)50-38-19-15-31-17-21-40(52-42(31)48-38)57-29-35-13-8-10-23-46-35/h7-10,12-23,25-27H,2-6,11,24,28-29H2,1H3,(H,47,49,51,53)(H,48,50,52,54)
InChIKeyVISKQGKEYSUIRU-UHFFFAOYSA-N
MW762.87 g/mol
LogP8.76
Rot. Bonds18

About 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide

5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide (PubChem CID 102404568) has the molecular formula C44H42N8O5 and a molecular weight of 762.87 g/mol. Its IUPAC name is 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide
PubChem CID102404568
Molecular FormulaC44H42N8O5
Molecular Weight762.87 g/mol
Exact Mass762.33
IUPAC Name5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCOc1cc(C(=O)Nc2ccc3ccc(OCc4ccccn4)nc3n2)cc(C(=O)Nc2ccc3ccc(OCc4ccccn4)nc3n2)c1
InChIInChI=1S/C44H42N8O5/c1-2-3-4-5-6-11-24-55-36-26-32(43(53)49-37-18-14-30-16-20-39(51-41(30)47-37)56-28-34-12-7-9-22-45-34)25-33(27-36)44(54)50-38-19-15-31-17-21-40(52-42(31)48-38)57-29-35-13-8-10-23-46-35/h7-10,12-23,25-27H,2-6,11,24,28-29H2,1H3,(H,47,49,51,53)(H,48,50,52,54)
InChIKeyVISKQGKEYSUIRU-UHFFFAOYSA-N
XLogP8.76
TPSA163.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide (CID 102404568) is 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide is CCCCCCCCOc1cc(C(=O)Nc2ccc3ccc(OCc4ccccn4)nc3n2)cc(C(=O)Nc2ccc3ccc(OCc4ccccn4)nc3n2)c1.
What is the InChIKey of 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is VISKQGKEYSUIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N8O5/c1-2-3-4-5-6-11-24-55-36-26-32(43(53)49-37-18-14-30-16-20-39(51-41(30)47-37)56-28-34-12-7-9-22-45-34)25-33(27-36)44(54)50-38-19-15-31-17-21-40(52-42(31)48-38)57-29-35-13-8-10-23-46-35/h7-10,12-23,25-27H,2-6,11,24,28-29H2,1H3,(H,47,49,51,53)(H,48,50,52,54).
What are the key properties of 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide?
5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 762.87 g/mol, XLogP of 8.76, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-1-N,3-N-bis[7-(pyridin-2-ylmethoxy)-1,8-naphthyridin-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 102404568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).