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

C26H24N2O4 — CID 177366934

IUPAC2-[[(1R)-1-[4-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc3c(C4=CCOCC4)ccnc3c2c1
InChIInChI=1S/C26H24N2O4/c1-15-13-20(16(2)28-22-6-4-3-5-19(22)26(29)30)24-21(14-15)23-25(32-24)18(7-10-27-23)17-8-11-31-12-9-17/h3-8,10,13-14,16,28H,9,11-12H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyDGJNFBSRCZVLLG-MRXNPFEDSA-N
MW428.49 g/mol
LogP5.96
Rot. Bonds5

About 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

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 (PubChem CID 177366934) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(1R)-1-[4-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
PubChem CID177366934
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-[[(1R)-1-[4-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc3c(C4=CCOCC4)ccnc3c2c1
InChIInChI=1S/C26H24N2O4/c1-15-13-20(16(2)28-22-6-4-3-5-19(22)26(29)30)24-21(14-15)23-25(32-24)18(7-10-27-23)17-8-11-31-12-9-17/h3-8,10,13-14,16,28H,9,11-12H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyDGJNFBSRCZVLLG-MRXNPFEDSA-N
XLogP5.96
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
CID 177366706
methyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
CID 177366659
2-[1-(4-cyclopentyl-8-methyl-[1]benzofuro[3,2-c]pyridazin-6-yl)ethylamino]benzoic acid
CID 177366895
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline
CID 177366674
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[1-(6-methyl-4-oxo-2-pyrrolo[1,2-a]pyrazin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146762
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc3c(C4=CCOCC4)ccnc3c2c1.
What is the InChIKey of 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?
The InChIKey is DGJNFBSRCZVLLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-15-13-20(16(2)28-22-6-4-3-5-19(22)26(29)30)24-21(14-15)23-25(32-24)18(7-10-27-23)17-8-11-31-12-9-17/h3-8,10,13-14,16,28H,9,11-12H2,1-2H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177366934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).