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

C19H17N3O4 — CID 129466778

IUPAC(4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCc1cc(C(=O)N2Cc3ccccc3[C@@H](C(=O)O)C2)c2c(C)noc2n1
InChIInChI=1S/C19H17N3O4/c1-10-7-14(16-11(2)21-26-17(16)20-10)18(23)22-8-12-5-3-4-6-13(12)15(9-22)19(24)25/h3-7,15H,8-9H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyUNRKYFJADQEAGS-HNNXBMFYSA-N
MW351.36 g/mol
LogP2.66
Rot. Bonds2

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

(4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 129466778) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID129466778
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCc1cc(C(=O)N2Cc3ccccc3[C@@H](C(=O)O)C2)c2c(C)noc2n1
InChIInChI=1S/C19H17N3O4/c1-10-7-14(16-11(2)21-26-17(16)20-10)18(23)22-8-12-5-3-4-6-13(12)15(9-22)19(24)25/h3-7,15H,8-9H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyUNRKYFJADQEAGS-HNNXBMFYSA-N
XLogP2.66
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 35270139
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(2-phenylmorpholin-4-yl)methanone
CID 52996803
2-(2-cyclopropylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534067
2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 167791761
6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119135858
2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262900
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51302006
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534137
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 157014503
1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 129466778) is (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is Cc1cc(C(=O)N2Cc3ccccc3[C@@H](C(=O)O)C2)c2c(C)noc2n1.
What is the InChIKey of (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is UNRKYFJADQEAGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-10-7-14(16-11(2)21-26-17(16)20-10)18(23)22-8-12-5-3-4-6-13(12)15(9-22)19(24)25/h3-7,15H,8-9H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
(4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 129466778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).