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

C27H27N3O — CID 44825936

IUPAC4-[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
SMILESCN1OC[C@@H]2CN(Cc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21
InChIInChI=1S/C27H27N3O/c1-29-26-15-27(30(18-25(26)19-31-29)17-21-6-3-2-4-7-21)24-9-5-8-23(14-24)22-12-10-20(16-28)11-13-22/h2-14,25-27H,15,17-19H2,1H3/t25-,26-,27-/m0/s1
InChIKeyOZKNHQWFYIARIH-QKDODKLFSA-N
MW409.53 g/mol
LogP5.03
Rot. Bonds4

About 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

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 (PubChem CID 44825936) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID44825936
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name4-[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
SMILESCN1OC[C@@H]2CN(Cc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21
InChIInChI=1S/C27H27N3O/c1-29-26-15-27(30(18-25(26)19-31-29)17-21-6-3-2-4-7-21)24-9-5-8-23(14-24)22-12-10-20(16-28)11-13-22/h2-14,25-27H,15,17-19H2,1H3/t25-,26-,27-/m0/s1
InChIKeyOZKNHQWFYIARIH-QKDODKLFSA-N
XLogP5.03
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1OC[C@@H]2CN(Cc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is OZKNHQWFYIARIH-QKDODKLFSA-N. The full InChI is InChI=1S/C27H27N3O/c1-29-26-15-27(30(18-25(26)19-31-29)17-21-6-3-2-4-7-21)24-9-5-8-23(14-24)22-12-10-20(16-28)11-13-22/h2-14,25-27H,15,17-19H2,1H3/t25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.53 g/mol, XLogP of 5.03, 4 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)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 44825936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).