(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C25H33N3O4 — CID 124911865

IUPAC(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1)C(=O)N1CCCCC1
InChIInChI=1S/C25H33N3O4/c1-16(23(31)28-12-6-3-7-13-28)26-22(30)19-14-17-10-11-24(19,2)15-25(17)27-21(29)18-8-4-5-9-20(18)32-25/h4-5,8-9,16-17,19H,3,6-7,10-15H2,1-2H3,(H,26,30)(H,27,29)/t16-,17+,19+,24-,25-/m0/s1
InChIKeyVJXFDZRSUUSAGA-YNBNMUPSSA-N
MW439.56 g/mol
LogP2.85
Rot. Bonds3

About (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124911865) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124911865
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1)C(=O)N1CCCCC1
InChIInChI=1S/C25H33N3O4/c1-16(23(31)28-12-6-3-7-13-28)26-22(30)19-14-17-10-11-24(19,2)15-25(17)27-21(29)18-8-4-5-9-20(18)32-25/h4-5,8-9,16-17,19H,3,6-7,10-15H2,1-2H3,(H,26,30)(H,27,29)/t16-,17+,19+,24-,25-/m0/s1
InChIKeyVJXFDZRSUUSAGA-YNBNMUPSSA-N
XLogP2.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124911865) is (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1)C(=O)N1CCCCC1.
What is the InChIKey of (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is VJXFDZRSUUSAGA-YNBNMUPSSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-16(23(31)28-12-6-3-7-13-28)26-22(30)19-14-17-10-11-24(19,2)15-25(17)27-21(29)18-8-4-5-9-20(18)32-25/h4-5,8-9,16-17,19H,3,6-7,10-15H2,1-2H3,(H,26,30)(H,27,29)/t16-,17+,19+,24-,25-/m0/s1.
What are the key properties of (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,2'S,4'R)-1'-methyl-4-oxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124911865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).