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

C23H29N3O2 — CID 51360893

IUPAC1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-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](c3ccc(-c4cccnc4)cc3)C[C@@H]21
InChIInChI=1S/C23H29N3O2/c1-23(2,3)22(27)26-14-19-15-28-25(4)20(19)12-21(26)17-9-7-16(8-10-17)18-6-5-11-24-13-18/h5-11,13,19-21H,12,14-15H2,1-4H3/t19-,20-,21-/m0/s1
InChIKeyRXUSGEUMOKOKHD-ACRUOGEOSA-N
MW379.50 g/mol
LogP3.93
Rot. Bonds2

About 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-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-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 51360893) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-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-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID51360893
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-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](c3ccc(-c4cccnc4)cc3)C[C@@H]21
InChIInChI=1S/C23H29N3O2/c1-23(2,3)22(27)26-14-19-15-28-25(4)20(19)12-21(26)17-9-7-16(8-10-17)18-6-5-11-24-13-18/h5-11,13,19-21H,12,14-15H2,1-4H3/t19-,20-,21-/m0/s1
InChIKeyRXUSGEUMOKOKHD-ACRUOGEOSA-N
XLogP3.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-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-(4-pyridin-3-ylphenyl)-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-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one (CID 51360893) is 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-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-(4-pyridin-3-ylphenyl)-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-(4-pyridin-3-ylphenyl)-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](c3ccc(-c4cccnc4)cc3)C[C@@H]21.
What is the InChIKey of 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RXUSGEUMOKOKHD-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-23(2,3)22(27)26-14-19-15-28-25(4)20(19)12-21(26)17-9-7-16(8-10-17)18-6-5-11-24-13-18/h5-11,13,19-21H,12,14-15H2,1-4H3/t19-,20-,21-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-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-(4-pyridin-3-ylphenyl)-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 379.50 g/mol, XLogP of 3.93, 2 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-(4-pyridin-3-ylphenyl)-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 51360893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).