sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate

C28H27N2NaO5 — CID 140923692

IUPACsodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC(=O)N(C)C(C)(C)C4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C28H28N2O5.Na/c1-15-10-11-22(34-17-12-23(31)30(5)28(3,4)14-17)24-19(27(32)33)13-20(29-25(15)24)26-16(2)18-8-6-7-9-21(18)35-26;/h6-11,13,17H,12,14H2,1-5H3,(H,32,33);/q;+1/p-1
InChIKeyJFFAXLDKHPLCNQ-UHFFFAOYSA-M
MW494.52 g/mol
LogP1.41
Rot. Bonds4

About sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate (PubChem CID 140923692) has the molecular formula C28H27N2NaO5 and a molecular weight of 494.52 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate
PubChem CID140923692
Molecular FormulaC28H27N2NaO5
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC(=O)N(C)C(C)(C)C4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C28H28N2O5.Na/c1-15-10-11-22(34-17-12-23(31)30(5)28(3,4)14-17)24-19(27(32)33)13-20(29-25(15)24)26-16(2)18-8-6-7-9-21(18)35-26;/h6-11,13,17H,12,14H2,1-5H3,(H,32,33);/q;+1/p-1
InChIKeyJFFAXLDKHPLCNQ-UHFFFAOYSA-M
XLogP1.41
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 51.41
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-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate (CID 140923692) is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OC4CC(=O)N(C)C(C)(C)C4)ccc(C)c3n2)oc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate?
The InChIKey is JFFAXLDKHPLCNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N2O5.Na/c1-15-10-11-22(34-17-12-23(31)30(5)28(3,4)14-17)24-19(27(32)33)13-20(29-25(15)24)26-16(2)18-8-6-7-9-21(18)35-26;/h6-11,13,17H,12,14H2,1-5H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate has a molecular weight of 494.52 g/mol, XLogP of 1.41, 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-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate is sourced from PubChem (CID 140923692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).