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

C19H22N2O — CID 46902475

IUPAC(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4ccccc4)cc3)C[C@@H]21
InChIInChI=1S/C19H22N2O/c1-21-19-11-18(20-12-17(19)13-22-21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyDJGJOHJWDUEHAF-FHWLQOOXSA-N
MW294.40 g/mol
LogP3.25
Rot. Bonds2

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

(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 46902475) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
PubChem CID46902475
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4ccccc4)cc3)C[C@@H]21
InChIInChI=1S/C19H22N2O/c1-21-19-11-18(20-12-17(19)13-22-21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyDJGJOHJWDUEHAF-FHWLQOOXSA-N
XLogP3.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (CID 46902475) is (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is CN1OC[C@@H]2CN[C@H](c3ccc(-c4ccccc4)cc3)C[C@@H]21.
What is the InChIKey of (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is DJGJOHJWDUEHAF-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H22N2O/c1-21-19-11-18(20-12-17(19)13-22-21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 294.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 46902475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).