(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid

C21H21N3O4 — CID 122112509

IUPAC(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c3c(C)noc3n2)cc1
InChIInChI=1S/C21H21N3O4/c1-11-4-6-14(7-5-11)17-8-15(18-13(3)23-28-19(18)22-17)20(25)24-9-12(2)16(10-24)21(26)27/h4-8,12,16H,9-10H2,1-3H3,(H,26,27)/t12-,16-/m1/s1
InChIKeyJEBWJGQPCOAEIM-MLGOLLRUSA-N
MW379.42 g/mol
LogP3.30
Rot. Bonds3

About (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 122112509) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID122112509
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c3c(C)noc3n2)cc1
InChIInChI=1S/C21H21N3O4/c1-11-4-6-14(7-5-11)17-8-15(18-13(3)23-28-19(18)22-17)20(25)24-9-12(2)16(10-24)21(26)27/h4-8,12,16H,9-10H2,1-3H3,(H,26,27)/t12-,16-/m1/s1
InChIKeyJEBWJGQPCOAEIM-MLGOLLRUSA-N
XLogP3.30
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119935
[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51302466
(4-aminopiperidin-1-yl)-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119373432
1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119414802
[3-(1-aminoethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119593321
[4-(3-hydroxyphenyl)piperazin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 112810061
[4-(ethylaminomethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119644806
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 24606714
ethyl 4-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 45493259
[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 134036741
(4-benzylpiperazin-1-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30697310
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 38377787

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 122112509) is (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c3c(C)noc3n2)cc1.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JEBWJGQPCOAEIM-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-11-4-6-14(7-5-11)17-8-15(18-13(3)23-28-19(18)22-17)20(25)24-9-12(2)16(10-24)21(26)27/h4-8,12,16H,9-10H2,1-3H3,(H,26,27)/t12-,16-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).