8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid

C26H26N2O4 — CID 145293155

IUPAC8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCNCC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C26H26N2O4/c1-15-7-8-22(31-14-17-9-11-27-12-10-17)23-19(26(29)30)13-20(28-24(15)23)25-16(2)18-5-3-4-6-21(18)32-25/h3-8,13,17,27H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyVGQALRWWXNNYDA-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.34
Rot. Bonds5

About 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid (PubChem CID 145293155) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid
PubChem CID145293155
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCNCC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C26H26N2O4/c1-15-7-8-22(31-14-17-9-11-27-12-10-17)23-19(26(29)30)13-20(28-24(15)23)25-16(2)18-5-3-4-6-21(18)32-25/h3-8,13,17,27H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyVGQALRWWXNNYDA-UHFFFAOYSA-N
XLogP5.34
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027776
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(3R)-oxan-3-yl]methoxy]quinoline-4-carboxylic acid
CID 146346028
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 166690695
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027703
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid);bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylic acid)
CID 159042557
5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;bis(5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid)
CID 165064662
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
CID 129028019
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-hydroxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 137049443
5-benzamido-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 126751216
5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027766

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid (CID 145293155) is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OCC4CCNCC4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid?
The InChIKey is VGQALRWWXNNYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-15-7-8-22(31-14-17-9-11-27-12-10-17)23-19(26(29)30)13-20(28-24(15)23)25-16(2)18-5-3-4-6-21(18)32-25/h3-8,13,17,27H,9-12,14H2,1-2H3,(H,29,30).
What are the key properties of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid has a molecular weight of 430.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 145293155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).