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

C20H24N2O — CID 44825927

IUPAC(6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3C(CN2)CON3C)c1
InChIInChI=1S/C20H24N2O/c1-14-6-3-4-9-18(14)15-7-5-8-16(10-15)19-11-20-17(12-21-19)13-23-22(20)2/h3-10,17,19-21H,11-13H2,1-2H3/t17?,19-,20-/m0/s1
InChIKeyYLQLKDDNLGKDNY-MFUMQWNRSA-N
MW308.43 g/mol
LogP3.56
Rot. Bonds2

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

(6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 44825927) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
PubChem CID44825927
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3C(CN2)CON3C)c1
InChIInChI=1S/C20H24N2O/c1-14-6-3-4-9-18(14)15-7-5-8-16(10-15)19-11-20-17(12-21-19)13-23-22(20)2/h3-10,17,19-21H,11-13H2,1-2H3/t17?,19-,20-/m0/s1
InChIKeyYLQLKDDNLGKDNY-MFUMQWNRSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (CID 44825927) is (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is Cc1ccccc1-c1cccc([C@@H]2C[C@H]3C(CN2)CON3C)c1.
What is the InChIKey of (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is YLQLKDDNLGKDNY-MFUMQWNRSA-N. The full InChI is InChI=1S/C20H24N2O/c1-14-6-3-4-9-18(14)15-7-5-8-16(10-15)19-11-20-17(12-21-19)13-23-22(20)2/h3-10,17,19-21H,11-13H2,1-2H3/t17?,19-,20-/m0/s1.
What are the key properties of (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
(6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 308.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 44825927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).