sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate

C29H28NNaO5 — CID 140923649

IUPACsodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC(C5CCOCC5)C4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C29H29NO5.Na/c1-16-7-8-25(34-20-13-19(14-20)18-9-11-33-12-10-18)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-5-3-4-6-24(21)35-28;/h3-8,15,18-20H,9-14H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyZITBERHQYNZJLC-UHFFFAOYSA-M
MW493.54 g/mol
LogP2.22
Rot. Bonds5

About sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate (PubChem CID 140923649) has the molecular formula C29H28NNaO5 and a molecular weight of 493.54 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate
PubChem CID140923649
Molecular FormulaC29H28NNaO5
Molecular Weight493.54 g/mol
Exact Mass493.19
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC(C5CCOCC5)C4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C29H29NO5.Na/c1-16-7-8-25(34-20-13-19(14-20)18-9-11-33-12-10-18)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-5-3-4-6-24(21)35-28;/h3-8,15,18-20H,9-14H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyZITBERHQYNZJLC-UHFFFAOYSA-M
XLogP2.22
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate
CID 140923621
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 166690695
sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
CID 145293239
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate
CID 140923692
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
CID 129028019
sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
CID 140923710
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate
CID 135350967
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate
CID 145293206
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid
CID 129027993
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate
CID 145293233
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027703

Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate (CID 140923649) is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OC4CC(C5CCOCC5)C4)ccc(C)c3n2)oc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate?
The InChIKey is ZITBERHQYNZJLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29NO5.Na/c1-16-7-8-25(34-20-13-19(14-20)18-9-11-33-12-10-18)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-5-3-4-6-24(21)35-28;/h3-8,15,18-20H,9-14H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 2.22, 5 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-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate is sourced from PubChem (CID 140923649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).