[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid

C19H31N3O5 — CID 172910554

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid
SMILESCCc1noc(C)c1C(=O)N1C[C@H]2C[C@@H](N(C)C)[C@H](OC)C[C@H]2C1.O=CO
InChIInChI=1S/C18H29N3O3.CH2O2/c1-6-14-17(11(2)24-19-14)18(22)21-9-12-7-15(20(3)4)16(23-5)8-13(12)10-21;2-1-3/h12-13,15-16H,6-10H2,1-5H3;1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1
InChIKeyNPTWGXSUNKIFEW-FPQFZXIPSA-N
MW381.47 g/mol
LogP1.67
Rot. Bonds4

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid (PubChem CID 172910554) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid
PubChem CID172910554
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid
SMILESCCc1noc(C)c1C(=O)N1C[C@H]2C[C@@H](N(C)C)[C@H](OC)C[C@H]2C1.O=CO
InChIInChI=1S/C18H29N3O3.CH2O2/c1-6-14-17(11(2)24-19-14)18(22)21-9-12-7-15(20(3)4)16(23-5)8-13(12)10-21;2-1-3/h12-13,15-16H,6-10H2,1-5H3;1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1
InChIKeyNPTWGXSUNKIFEW-FPQFZXIPSA-N
XLogP1.67
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid (CID 172910554) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid is CCc1noc(C)c1C(=O)N1C[C@H]2C[C@@H](N(C)C)[C@H](OC)C[C@H]2C1.O=CO.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid?
The InChIKey is NPTWGXSUNKIFEW-FPQFZXIPSA-N. The full InChI is InChI=1S/C18H29N3O3.CH2O2/c1-6-14-17(11(2)24-19-14)18(22)21-9-12-7-15(20(3)4)16(23-5)8-13(12)10-21;2-1-3/h12-13,15-16H,6-10H2,1-5H3;1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid has a molecular weight of 381.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid is sourced from PubChem (CID 172910554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).