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

C20H21N3O — CID 46902462

IUPAC4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIInChI=1S/C20H21N3O/c1-23-20-10-19(22-12-18(20)13-24-23)17-8-6-16(7-9-17)15-4-2-14(11-21)3-5-15/h2-9,18-20,22H,10,12-13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyHQQPCACSOKYFEO-UFYCRDLUSA-N
MW319.41 g/mol
LogP3.12
Rot. Bonds2

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

4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (PubChem CID 46902462) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
PubChem CID46902462
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIInChI=1S/C20H21N3O/c1-23-20-10-19(22-12-18(20)13-24-23)17-8-6-16(7-9-17)15-4-2-14(11-21)3-5-15/h2-9,18-20,22H,10,12-13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyHQQPCACSOKYFEO-UFYCRDLUSA-N
XLogP3.12
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3'-((3aR,6S,7aS)-5-acetyl-1-methyloctahydroisoxazolo[4,3-c]pyridin-6-yl)biphenyl-4-carbonitrile
CID 46902394
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-(3'-fluorobiphenyl-4-yl)-1-methyloctahydroisoxazolo[4,3-c]pyridine
CID 46902467
(3aR,6S,7aS)-6-(biphenyl-4-yl)-1-methyloctahydroisoxazolo[4,3-c]pyridine
CID 46902475
(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
4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
CID 44825929
(3aR,6S,7aS)-1,5-dimethyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
CID 44825931
(3aR,6S,7aS)-1,5-dimethyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
CID 44825932
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
(3aR,6S,7aS)-6-(biphenyl-4-yl)-1-methyl-5-(acetyl)octahydroisoxazolo[4,3-c]pyridine
CID 46902459
4'-((3aR,6S,7aS)-5-(acetyl)-1-methyloctahydroisoxazolo[4,3-c]pyridin-6-yl)biphenyl-4-carbonitrile
CID 46902477

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (CID 46902462) is 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is CN1OC[C@@H]2CN[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21.
What is the InChIKey of 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The InChIKey is HQQPCACSOKYFEO-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H21N3O/c1-23-20-10-19(22-12-18(20)13-24-23)17-8-6-16(7-9-17)15-4-2-14(11-21)3-5-15/h2-9,18-20,22H,10,12-13H2,1H3/t18-,19-,20-/m0/s1.
What are the key properties of 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 46902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).