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

C21H23N3O — CID 44825934

IUPAC4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C21H23N3O/c1-23-13-19-14-25-24(2)21(19)11-20(23)18-5-3-4-17(10-18)16-8-6-15(12-22)7-9-16/h3-10,19-21H,11,13-14H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyWJORHBMJOXIDNJ-ACRUOGEOSA-N
MW333.44 g/mol
LogP3.46
Rot. Bonds2

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

4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (PubChem CID 44825934) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
PubChem CID44825934
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C21H23N3O/c1-23-13-19-14-25-24(2)21(19)11-20(23)18-5-3-4-17(10-18)16-8-6-15(12-22)7-9-16/h3-10,19-21H,11,13-14H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyWJORHBMJOXIDNJ-ACRUOGEOSA-N
XLogP3.46
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (CID 44825934) is 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The InChIKey is WJORHBMJOXIDNJ-ACRUOGEOSA-N. The full InChI is InChI=1S/C21H23N3O/c1-23-13-19-14-25-24(2)21(19)11-20(23)18-5-3-4-17(10-18)16-8-6-15(12-22)7-9-16/h3-10,19-21H,11,13-14H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,6S,7aS)-1,5-dimethyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 44825934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).