(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

C20H23N3O4 — CID 125130484

IUPAC(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
SMILESCc1noc2nc(C3CC3)cc(C(=O)N3[C@@H]4CCCC[C@H]4C[C@H]3C(=O)O)c12
InChIInChI=1S/C20H23N3O4/c1-10-17-13(9-14(11-6-7-11)21-18(17)27-22-10)19(24)23-15-5-3-2-4-12(15)8-16(23)20(25)26/h9,11-12,15-16H,2-8H2,1H3,(H,25,26)/t12-,15+,16-/m0/s1
InChIKeyYSIBFAHCGCFLKX-MAZHCROVSA-N
MW369.42 g/mol
LogP3.27
Rot. Bonds3

About (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

(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 (PubChem CID 125130484) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125130484
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(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
SMILESCc1noc2nc(C3CC3)cc(C(=O)N3[C@@H]4CCCC[C@H]4C[C@H]3C(=O)O)c12
InChIInChI=1S/C20H23N3O4/c1-10-17-13(9-14(11-6-7-11)21-18(17)27-22-10)19(24)23-15-5-3-2-4-12(15)8-16(23)20(25)26/h9,11-12,15-16H,2-8H2,1H3,(H,25,26)/t12-,15+,16-/m0/s1
InChIKeyYSIBFAHCGCFLKX-MAZHCROVSA-N
XLogP3.27
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc2nc(C3CC3)cc(C(=O)N3[C@@H]4CCCC[C@H]4C[C@H]3C(=O)O)c12.
What is the InChIKey of (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?
The InChIKey is YSIBFAHCGCFLKX-MAZHCROVSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-10-17-13(9-14(11-6-7-11)21-18(17)27-22-10)19(24)23-15-5-3-2-4-12(15)8-16(23)20(25)26/h9,11-12,15-16H,2-8H2,1H3,(H,25,26)/t12-,15+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125130484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).