sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate

C26H22NNaO5 — CID 140923621

IUPACsodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC5(COC5)C4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C26H23NO5.Na/c1-14-7-8-21(31-16-10-26(11-16)12-30-13-26)22-18(25(28)29)9-19(27-23(14)22)24-15(2)17-5-3-4-6-20(17)32-24;/h3-9,16H,10-13H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyMLVRURTWZCSYNS-UHFFFAOYSA-M
MW451.45 g/mol
LogP1.19
Rot. Bonds4

About sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate (PubChem CID 140923621) has the molecular formula C26H22NNaO5 and a molecular weight of 451.45 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate
PubChem CID140923621
Molecular FormulaC26H22NNaO5
Molecular Weight451.45 g/mol
Exact Mass451.14
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC5(COC5)C4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C26H23NO5.Na/c1-14-7-8-21(31-16-10-26(11-16)12-30-13-26)22-18(25(28)29)9-19(27-23(14)22)24-15(2)17-5-3-4-6-20(17)32-24;/h3-9,16H,10-13H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyMLVRURTWZCSYNS-UHFFFAOYSA-M
XLogP1.19
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate (CID 140923621) is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OC4CC5(COC5)C4)ccc(C)c3n2)oc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate?
The InChIKey is MLVRURTWZCSYNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23NO5.Na/c1-14-7-8-21(31-16-10-26(11-16)12-30-13-26)22-18(25(28)29)9-19(27-23(14)22)24-15(2)17-5-3-4-6-20(17)32-24;/h3-9,16H,10-13H2,1-2H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate is sourced from PubChem (CID 140923621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).