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

C25H32N2O2 — CID 44825819

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]-2,2-dimethylpropan-1-one
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)c1
InChIInChI=1S/C25H32N2O2/c1-17-9-6-7-12-21(17)18-10-8-11-19(13-18)23-14-22-20(16-29-26(22)5)15-27(23)24(28)25(2,3)4/h6-13,20,22-23H,14-16H2,1-5H3/t20-,22-,23-/m0/s1
InChIKeyYTHJVZJBXOGELC-PMVMPFDFSA-N
MW392.54 g/mol
LogP4.84
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]-2,2-dimethylpropan-1-one

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 (PubChem CID 44825819) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 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]-2,2-dimethylpropan-1-one.

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]-2,2-dimethylpropan-1-one
PubChem CID44825819
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
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]-2,2-dimethylpropan-1-one
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)c1
InChIInChI=1S/C25H32N2O2/c1-17-9-6-7-12-21(17)18-10-8-11-19(13-18)23-14-22-20(16-29-26(22)5)15-27(23)24(28)25(2,3)4/h6-13,20,22-23H,14-16H2,1-5H3/t20-,22-,23-/m0/s1
InChIKeyYTHJVZJBXOGELC-PMVMPFDFSA-N
XLogP4.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.84
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]-2,2-dimethylpropan-1-one 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-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 44825502
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
(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
(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
(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

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]-2,2-dimethylpropan-1-one?
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]-2,2-dimethylpropan-1-one (CID 44825819) 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]-2,2-dimethylpropan-1-one.
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]-2,2-dimethylpropan-1-one?
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]-2,2-dimethylpropan-1-one is Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)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]-2,2-dimethylpropan-1-one?
The InChIKey is YTHJVZJBXOGELC-PMVMPFDFSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-17-9-6-7-12-21(17)18-10-8-11-19(13-18)23-14-22-20(16-29-26(22)5)15-27(23)24(28)25(2,3)4/h6-13,20,22-23H,14-16H2,1-5H3/t20-,22-,23-/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]-2,2-dimethylpropan-1-one?
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 has a molecular weight of 392.54 g/mol, XLogP of 4.84, 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 44825819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).