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

C22H26N2O2 — CID 44825502

IUPAC1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2C)c1
InChIInChI=1S/C22H26N2O2/c1-15-7-4-5-10-20(15)17-8-6-9-18(11-17)22-12-21-19(14-26-23(21)3)13-24(22)16(2)25/h4-11,19,21-22H,12-14H2,1-3H3/t19-,21-,22-/m0/s1
InChIKeyBZOMKFSJCJFUSH-BVSLBCMMSA-N
MW350.46 g/mol
LogP3.82
Rot. Bonds2

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

1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 44825502) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID44825502
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2C)c1
InChIInChI=1S/C22H26N2O2/c1-15-7-4-5-10-20(15)17-8-6-9-18(11-17)22-12-21-19(14-26-23(21)3)13-24(22)16(2)25/h4-11,19,21-22H,12-14H2,1-3H3/t19-,21-,22-/m0/s1
InChIKeyBZOMKFSJCJFUSH-BVSLBCMMSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 44825813
3'-((3aR,6S,7aS)-5-acetyl-1-methyloctahydroisoxazolo[4,3-c]pyridin-6-yl)biphenyl-4-carbonitrile
CID 46902394
4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
CID 44825816
1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
CID 44825818
1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 44825814
(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
4-[3-[(3aR,6S,7aS)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
CID 44825936
(3aR,6S,7aS)-6-(biphenyl-3-yl)-1-methyl-5-(2-methoxyacetyl)octahydroisoxazolo[4,3-c]pyridine
CID 46902393
(3aR,6S,7aS)-6-(3',5'-dichlorobiphenyl-3-yl)-1-methyl-5-(acetyl)octahydroisoxazolo[4,3-c]pyridine
CID 46902400
4-[3-[(3aR,6S,7aS)-5-(2-methoxyacetyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
CID 44825507
1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
CID 44825819
(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
CID 44825926

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (CID 44825502) is 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2C)c1.
What is the InChIKey of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is BZOMKFSJCJFUSH-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15-7-4-5-10-20(15)17-8-6-9-18(11-17)22-12-21-19(14-26-23(21)3)13-24(22)16(2)25/h4-11,19,21-22H,12-14H2,1-3H3/t19-,21-,22-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 350.46 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 44825502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).