2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C21H19N3O4 — CID 119212521

IUPAC2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1noc2nc(C3CC3)cc(C(=O)N3CCc4ccccc4C3C(=O)O)c12
InChIInChI=1S/C21H19N3O4/c1-11-17-15(10-16(13-6-7-13)22-19(17)28-23-11)20(25)24-9-8-12-4-2-3-5-14(12)18(24)21(26)27/h2-5,10,13,18H,6-9H2,1H3,(H,26,27)
InChIKeyPAGLDJVZNJSEBB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.23
Rot. Bonds3

About 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212521) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212521
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1noc2nc(C3CC3)cc(C(=O)N3CCc4ccccc4C3C(=O)O)c12
InChIInChI=1S/C21H19N3O4/c1-11-17-15(10-16(13-6-7-13)22-19(17)28-23-11)20(25)24-9-8-12-4-2-3-5-14(12)18(24)21(26)27/h2-5,10,13,18H,6-9H2,1H3,(H,26,27)
InChIKeyPAGLDJVZNJSEBB-UHFFFAOYSA-N
XLogP3.23
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 51965329
[4-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 43055459
(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
CID 97067282
6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46460633
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 52532452
(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methanone
CID 138997188
methyl 1-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidine-2-carboxylate
CID 78842938
(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 40875796
2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43056538
2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79815146
(2S,3aS,7aR)-1-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130484
1-[4-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030572

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212521) is 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1noc2nc(C3CC3)cc(C(=O)N3CCc4ccccc4C3C(=O)O)c12.
What is the InChIKey of 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is PAGLDJVZNJSEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-11-17-15(10-16(13-6-7-13)22-19(17)28-23-11)20(25)24-9-8-12-4-2-3-5-14(12)18(24)21(26)27/h2-5,10,13,18H,6-9H2,1H3,(H,26,27).
What are the key properties of 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).