2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid

C25H24N2O4 — CID 177366706

IUPAC2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc3c([C@H]4CCOC4)ccnc3c2c1
InChIInChI=1S/C25H24N2O4/c1-14-11-19(15(2)27-21-6-4-3-5-18(21)25(28)29)23-20(12-14)22-24(31-23)17(7-9-26-22)16-8-10-30-13-16/h3-7,9,11-12,15-16,27H,8,10,13H2,1-2H3,(H,28,29)/t15?,16-/m0/s1
InChIKeyXJRIZCGBORQFBZ-LYKKTTPLSA-N
MW416.48 g/mol
LogP5.66
Rot. Bonds5

About 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid

2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid (PubChem CID 177366706) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
PubChem CID177366706
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc3c([C@H]4CCOC4)ccnc3c2c1
InChIInChI=1S/C25H24N2O4/c1-14-11-19(15(2)27-21-6-4-3-5-18(21)25(28)29)23-20(12-14)22-24(31-23)17(7-9-26-22)16-8-10-30-13-16/h3-7,9,11-12,15-16,27H,8,10,13H2,1-2H3,(H,28,29)/t15?,16-/m0/s1
InChIKeyXJRIZCGBORQFBZ-LYKKTTPLSA-N
XLogP5.66
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[1-(4-cyclopentyl-8-methyl-[1]benzofuro[3,2-c]pyridazin-6-yl)ethylamino]benzoic acid
CID 177366895
2-[[(1R)-1-[4-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
CID 177366934
2-[[(1R)-1-[8-methyl-4-(2-methyl-1,3-thiazol-5-yl)-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
CID 177366782
2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349
2-[[(1S)-1-[2-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
CID 171520467

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid (CID 177366706) is 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc3c([C@H]4CCOC4)ccnc3c2c1.
What is the InChIKey of 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid?
The InChIKey is XJRIZCGBORQFBZ-LYKKTTPLSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-14-11-19(15(2)27-21-6-4-3-5-18(21)25(28)29)23-20(12-14)22-24(31-23)17(7-9-26-22)16-8-10-30-13-16/h3-7,9,11-12,15-16,27H,8,10,13H2,1-2H3,(H,28,29)/t15?,16-/m0/s1.
What are the key properties of 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid?
2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid is sourced from PubChem (CID 177366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).