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

C21H26N2O — CID 44825932

IUPAC(3aR,6S,7aS)-1,5-dimethyl-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)CN2C)c1
InChIInChI=1S/C21H26N2O/c1-15-7-4-5-10-19(15)16-8-6-9-17(11-16)20-12-21-18(13-22(20)2)14-24-23(21)3/h4-11,18,20-21H,12-14H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeyALGBRPBVRIIBPO-JBACZVJFSA-N
MW322.45 g/mol
LogP3.90
Rot. Bonds2

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

(3aR,6S,7aS)-1,5-dimethyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 44825932) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (3aR,6S,7aS)-1,5-dimethyl-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)-1,5-dimethyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
PubChem CID44825932
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(3aR,6S,7aS)-1,5-dimethyl-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)CN2C)c1
InChIInChI=1S/C21H26N2O/c1-15-7-4-5-10-19(15)16-8-6-9-17(11-16)20-12-21-18(13-22(20)2)14-24-23(21)3/h4-11,18,20-21H,12-14H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeyALGBRPBVRIIBPO-JBACZVJFSA-N
XLogP3.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aS)-1,5-dimethyl-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)-1,5-dimethyl-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)-1,5-dimethyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (CID 44825932) is (3aR,6S,7aS)-1,5-dimethyl-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)-1,5-dimethyl-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)-1,5-dimethyl-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)CN2C)c1.
What is the InChIKey of (3aR,6S,7aS)-1,5-dimethyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is ALGBRPBVRIIBPO-JBACZVJFSA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-7-4-5-10-19(15)16-8-6-9-17(11-16)20-12-21-18(13-22(20)2)14-24-23(21)3/h4-11,18,20-21H,12-14H2,1-3H3/t18-,20-,21-/m0/s1.
What are the key properties of (3aR,6S,7aS)-1,5-dimethyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-1,5-dimethyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 322.45 g/mol, XLogP of 3.90, 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-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 44825932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).