1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone

C22H26N2O3 — CID 46902393

IUPAC1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H26N2O3/c1-23-20-12-21(24(22(25)15-26-2)13-19(20)14-27-23)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,19-21H,12-15H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyOGJXFJJSMJOGOK-ACRUOGEOSA-N
MW366.46 g/mol
LogP3.14
Rot. Bonds4

About 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone

1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 46902393) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID46902393
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H26N2O3/c1-23-20-12-21(24(22(25)15-26-2)13-19(20)14-27-23)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,19-21H,12-15H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyOGJXFJJSMJOGOK-ACRUOGEOSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone 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 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone (CID 46902393) is 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is OGJXFJJSMJOGOK-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23-20-12-21(24(22(25)15-26-2)13-19(20)14-27-23)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,19-21H,12-15H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone?
1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 366.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 46902393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).