2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

C22H17N3O4 — CID 173476460

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESO=C(O)c1c(N2CCc3ccccc3C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H17N3O4/c26-19-17(10-15-11-24-20-16(15)6-3-8-23-20)29-21(18(19)22(27)28)25-9-7-13-4-1-2-5-14(13)12-25/h1-6,8,10-11,26H,7,9,12H2,(H,27,28)
InChIKeyXOYDVXDWWWOZJR-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.90
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (PubChem CID 173476460) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
PubChem CID173476460
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESO=C(O)c1c(N2CCc3ccccc3C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H17N3O4/c26-19-17(10-15-11-24-20-16(15)6-3-8-23-20)29-21(18(19)22(27)28)25-9-7-13-4-1-2-5-14(13)12-25/h1-6,8,10-11,26H,7,9,12H2,(H,27,28)
InChIKeyXOYDVXDWWWOZJR-UHFFFAOYSA-N
XLogP3.90
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxyethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137127988
ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137100611
acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 161306712
acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 157290365
4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 172843704
ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137117859
ethyl 2-(4-acetyl-1,4-diazepan-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137129958
2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 137195751
4-hydroxy-3-methyl-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-oxazol-2-one
CID 156556197
1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
CID 161261776
ethyl 2-(cyclopentylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618331
ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 162058757

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (CID 173476460) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is O=C(O)c1c(N2CCc3ccccc3C2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The InChIKey is XOYDVXDWWWOZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-19-17(10-15-11-24-20-16(15)6-3-8-23-20)29-21(18(19)22(27)28)25-9-7-13-4-1-2-5-14(13)12-25/h1-6,8,10-11,26H,7,9,12H2,(H,27,28).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid has a molecular weight of 387.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is sourced from PubChem (CID 173476460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).