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

C27H30N2O — CID 44825828

IUPAC(3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2ccccc2)c1
InChIInChI=1S/C27H30N2O/c1-20-9-6-7-14-25(20)22-12-8-13-23(15-22)27-16-26-24(19-30-28(26)2)18-29(27)17-21-10-4-3-5-11-21/h3-15,24,26-27H,16-19H2,1-2H3/t24-,26-,27-/m0/s1
InChIKeyCWLJIQZLOVNZND-URORMMCBSA-N
MW398.55 g/mol
LogP5.47
Rot. Bonds4

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

(3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 44825828) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
PubChem CID44825828
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name(3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2ccccc2)c1
InChIInChI=1S/C27H30N2O/c1-20-9-6-7-14-25(20)22-12-8-13-23(15-22)27-16-26-24(19-30-28(26)2)18-29(27)17-21-10-4-3-5-11-21/h3-15,24,26-27H,16-19H2,1-2H3/t24-,26-,27-/m0/s1
InChIKeyCWLJIQZLOVNZND-URORMMCBSA-N
XLogP5.47
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-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)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (CID 44825828) is (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine is Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2ccccc2)c1.
What is the InChIKey of (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is CWLJIQZLOVNZND-URORMMCBSA-N. The full InChI is InChI=1S/C27H30N2O/c1-20-9-6-7-14-25(20)22-12-8-13-23(15-22)27-16-26-24(19-30-28(26)2)18-29(27)17-21-10-4-3-5-11-21/h3-15,24,26-27H,16-19H2,1-2H3/t24-,26-,27-/m0/s1.
What are the key properties of (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 398.55 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 44825828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).