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

C20H24N2O — CID 44825931

IUPAC(3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H24N2O/c1-21-13-18-14-23-22(2)20(18)12-19(21)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-11,18-20H,12-14H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyTYNUKMPAFBZMDY-UFYCRDLUSA-N
MW308.43 g/mol
LogP3.59
Rot. Bonds2

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

(3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 44825931) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
PubChem CID44825931
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H24N2O/c1-21-13-18-14-23-22(2)20(18)12-19(21)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-11,18-20H,12-14H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyTYNUKMPAFBZMDY-UFYCRDLUSA-N
XLogP3.59
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (CID 44825931) is (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine is CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1.
What is the InChIKey of (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is TYNUKMPAFBZMDY-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H24N2O/c1-21-13-18-14-23-22(2)20(18)12-19(21)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-11,18-20H,12-14H2,1-2H3/t18-,19-,20-/m0/s1.
What are the key properties of (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 308.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 44825931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).