3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile

C28H35N3O2 — CID 10551331

IUPAC3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCCN1C(=O)C(c2cccc(C#N)c2)Oc2ccccc21
InChIInChI=1S/C28H35N3O2/c1-21-11-9-12-22(2)30(21)17-7-3-4-8-18-31-25-15-5-6-16-26(25)33-27(28(31)32)24-14-10-13-23(19-24)20-29/h5-6,10,13-16,19,21-22,27H,3-4,7-9,11-12,17-18H2,1-2H3/t21-,22+,27?
InChIKeyOFCYSGMOXYGBPG-RRZWQVKKSA-N
MW445.61 g/mol
LogP5.85
Rot. Bonds8

About 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile

3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile (PubChem CID 10551331) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile
PubChem CID10551331
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCCN1C(=O)C(c2cccc(C#N)c2)Oc2ccccc21
InChIInChI=1S/C28H35N3O2/c1-21-11-9-12-22(2)30(21)17-7-3-4-8-18-31-25-15-5-6-16-26(25)33-27(28(31)32)24-14-10-13-23(19-24)20-29/h5-6,10,13-16,19,21-22,27H,3-4,7-9,11-12,17-18H2,1-2H3/t21-,22+,27?
InChIKeyOFCYSGMOXYGBPG-RRZWQVKKSA-N
XLogP5.85
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile (CID 10551331) is 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile is C[C@@H]1CCC[C@H](C)N1CCCCCCN1C(=O)C(c2cccc(C#N)c2)Oc2ccccc21.
What is the InChIKey of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile?
The InChIKey is OFCYSGMOXYGBPG-RRZWQVKKSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21-11-9-12-22(2)30(21)17-7-3-4-8-18-31-25-15-5-6-16-26(25)33-27(28(31)32)24-14-10-13-23(19-24)20-29/h5-6,10,13-16,19,21-22,27H,3-4,7-9,11-12,17-18H2,1-2H3/t21-,22+,27?.
What are the key properties of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile?
3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile has a molecular weight of 445.61 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile is sourced from PubChem (CID 10551331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).