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]-2,2-dimethylpropan-1-one

C24H30N2O2 — CID 44825818

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]-2,2-dimethylpropan-1-one
SMILESCN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21
InChIInChI=1S/C24H30N2O2/c1-24(2,3)23(27)26-15-20-16-28-25(4)21(20)14-22(26)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,20-22H,14-16H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyGDOPHPLERXFKAO-FKBYEOEOSA-N
MW378.52 g/mol
LogP4.53
Rot. Bonds2

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]-2,2-dimethylpropan-1-one

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]-2,2-dimethylpropan-1-one (PubChem CID 44825818) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 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]-2,2-dimethylpropan-1-one.

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]-2,2-dimethylpropan-1-one
PubChem CID44825818
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
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]-2,2-dimethylpropan-1-one
SMILESCN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21
InChIInChI=1S/C24H30N2O2/c1-24(2,3)23(27)26-15-20-16-28-25(4)21(20)14-22(26)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,20-22H,14-16H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyGDOPHPLERXFKAO-FKBYEOEOSA-N
XLogP4.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-2,2-dimethylpropan-1-one with MolForge

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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]-2,2-dimethylpropan-1-one?
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]-2,2-dimethylpropan-1-one (CID 44825818) 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]-2,2-dimethylpropan-1-one.
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]-2,2-dimethylpropan-1-one?
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]-2,2-dimethylpropan-1-one is CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21.
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]-2,2-dimethylpropan-1-one?
The InChIKey is GDOPHPLERXFKAO-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-24(2,3)23(27)26-15-20-16-28-25(4)21(20)14-22(26)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,20-22H,14-16H2,1-4H3/t20-,21-,22-/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]-2,2-dimethylpropan-1-one?
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]-2,2-dimethylpropan-1-one has a molecular weight of 378.52 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 44825818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).