4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one

C26H34N2O2 — CID 10740121

IUPAC4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H34N2O2/c1-20-12-11-13-21(2)27(20)18-9-4-10-19-28-23-16-7-8-17-24(23)30-25(26(28)29)22-14-5-3-6-15-22/h3,5-8,14-17,20-21,25H,4,9-13,18-19H2,1-2H3/t20-,21+,25?
InChIKeyBWAAOARPNKBGHD-KEVCNVLYSA-N
MW406.57 g/mol
LogP5.59
Rot. Bonds7

About 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one

4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one (PubChem CID 10740121) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
PubChem CID10740121
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H34N2O2/c1-20-12-11-13-21(2)27(20)18-9-4-10-19-28-23-16-7-8-17-24(23)30-25(26(28)29)22-14-5-3-6-15-22/h3,5-8,14-17,20-21,25H,4,9-13,18-19H2,1-2H3/t20-,21+,25?
InChIKeyBWAAOARPNKBGHD-KEVCNVLYSA-N
XLogP5.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one (CID 10740121) is 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one is C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one?
The InChIKey is BWAAOARPNKBGHD-KEVCNVLYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-20-12-11-13-21(2)27(20)18-9-4-10-19-28-23-16-7-8-17-24(23)30-25(26(28)29)22-14-5-3-6-15-22/h3,5-8,14-17,20-21,25H,4,9-13,18-19H2,1-2H3/t20-,21+,25?.
What are the key properties of 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one?
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one has a molecular weight of 406.57 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10740121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).