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

C23H25N3O3 — CID 44825507

IUPAC4-[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
SMILESCOCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C23H25N3O3/c1-25-21-11-22(26(23(27)15-28-2)13-20(21)14-29-25)19-5-3-4-18(10-19)17-8-6-16(12-24)7-9-17/h3-10,20-22H,11,13-15H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyHBRZEEZMAVCPRY-FKBYEOEOSA-N
MW391.47 g/mol
LogP3.01
Rot. Bonds4

About 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

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 (PubChem CID 44825507) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID44825507
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-[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
SMILESCOCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C23H25N3O3/c1-25-21-11-22(26(23(27)15-28-2)13-20(21)14-29-25)19-5-3-4-18(10-19)17-8-6-16(12-24)7-9-17/h3-10,20-22H,11,13-15H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyHBRZEEZMAVCPRY-FKBYEOEOSA-N
XLogP3.01
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1C[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)-5-(2-methoxyacetyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The InChIKey is HBRZEEZMAVCPRY-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-21-11-22(26(23(27)15-28-2)13-20(21)14-29-25)19-5-3-4-18(10-19)17-8-6-16(12-24)7-9-17/h3-10,20-22H,11,13-15H2,1-2H3/t20-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 391.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44825507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).