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]-3-phenylpropan-1-one

C28H30N2O2 — CID 44825814

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]-3-phenylpropan-1-one
SMILESCN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21
InChIInChI=1S/C28H30N2O2/c1-29-26-18-27(24-14-8-13-23(17-24)22-11-6-3-7-12-22)30(19-25(26)20-32-29)28(31)16-15-21-9-4-2-5-10-21/h2-14,17,25-27H,15-16,18-20H2,1H3/t25-,26-,27-/m0/s1
InChIKeyGBMRAZKKLZEVGF-QKDODKLFSA-N
MW426.56 g/mol
LogP5.12
Rot. Bonds5

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]-3-phenylpropan-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]-3-phenylpropan-1-one (PubChem CID 44825814) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 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]-3-phenylpropan-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]-3-phenylpropan-1-one
PubChem CID44825814
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
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]-3-phenylpropan-1-one
SMILESCN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21
InChIInChI=1S/C28H30N2O2/c1-29-26-18-27(24-14-8-13-23(17-24)22-11-6-3-7-12-22)30(19-25(26)20-32-29)28(31)16-15-21-9-4-2-5-10-21/h2-14,17,25-27H,15-16,18-20H2,1H3/t25-,26-,27-/m0/s1
InChIKeyGBMRAZKKLZEVGF-QKDODKLFSA-N
XLogP5.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.12
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]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenylpropan-1-one (CID 44825814) 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]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenylpropan-1-one is CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[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]-3-phenylpropan-1-one?
The InChIKey is GBMRAZKKLZEVGF-QKDODKLFSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-29-26-18-27(24-14-8-13-23(17-24)22-11-6-3-7-12-22)30(19-25(26)20-32-29)28(31)16-15-21-9-4-2-5-10-21/h2-14,17,25-27H,15-16,18-20H2,1H3/t25-,26-,27-/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]-3-phenylpropan-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]-3-phenylpropan-1-one has a molecular weight of 426.56 g/mol, XLogP of 5.12, 5 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]-3-phenylpropan-1-one is sourced from PubChem (CID 44825814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).