2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid

C21H21N3O3 — CID 174201483

IUPAC2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1cc(-c2cnc3[nH]ccc3c2)cc2c1COCC2
InChIInChI=1S/C21H21N3O3/c25-21(26)24-6-1-2-19(24)17-10-15(8-13-4-7-27-12-18(13)17)16-9-14-3-5-22-20(14)23-11-16/h3,5,8-11,19H,1-2,4,6-7,12H2,(H,22,23)(H,25,26)
InChIKeyRCWYIZSSWPNZSP-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.12
Rot. Bonds2

About 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid

2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174201483) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174201483
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1cc(-c2cnc3[nH]ccc3c2)cc2c1COCC2
InChIInChI=1S/C21H21N3O3/c25-21(26)24-6-1-2-19(24)17-10-15(8-13-4-7-27-12-18(13)17)16-9-14-3-5-22-20(14)23-11-16/h3,5,8-11,19H,1-2,4,6-7,12H2,(H,22,23)(H,25,26)
InChIKeyRCWYIZSSWPNZSP-UHFFFAOYSA-N
XLogP4.12
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid
CID 174160570
tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
CID 164913167
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid
CID 174160621
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160460
(2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid
CID 174160534
tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
CID 171606749
tert-butyl (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-5-yl]pyrrolidine-1-carboxylate
CID 164913197
(2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160588
2-[2-(6-methylpyrimidine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174205731
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160651
(2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160571
(2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 174160635

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid (CID 174201483) is 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1cc(-c2cnc3[nH]ccc3c2)cc2c1COCC2.
What is the InChIKey of 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is RCWYIZSSWPNZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(26)24-6-1-2-19(24)17-10-15(8-13-4-7-27-12-18(13)17)16-9-14-3-5-22-20(14)23-11-16/h3,5,8-11,19H,1-2,4,6-7,12H2,(H,22,23)(H,25,26).
What are the key properties of 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174201483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).